PubChemLite - 1-piperazineethanol, a-(2,4-difluorophenyl)-4-[2-(2-nitrophenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)- (C23H26F2N6O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCC2=CC=CC=C2[N+](=O)[O-])CC(CN3C=NC=N3)(C4=C(C=C(C=C4)F)F)O

InChI

InChI=1S/C23H26F2N6O3/c24-19-5-6-20(21(25)13-19)23(32,15-30-17-26-16-27-30)14-29-11-9-28(10-12-29)8-7-18-3-1-2-4-22(18)31(33)34/h1-6,13,16-17,32H,7-12,14-15H2

InChIKey

DUSQHHNTWBMKKK-UHFFFAOYSA-N

Compound name

2-(2,4-difluorophenyl)-1-[4-[2-(2-nitrophenyl)ethyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-2-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	473.21071	209.7
[M+Na]+	495.19265	212.2
[M-H]-	471.19615	211.7
[M+NH4]+	490.23725	209.8
[M+K]+	511.16659	200.6
[M+H-H2O]+	455.20069	198.7
[M+HCOO]-	517.20163	218.8
[M+CH3COO]-	531.21728	226.5
[M+Na-2H]-	493.17810	212.1
[M]+	472.20288	202.2
[M]-	472.20398	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.21071

209.7

[M+Na]+

495.19265

212.2

[M-H]-

471.19615

211.7

[M+NH4]+

490.23725

209.8

[M+K]+

511.16659

200.6

[M+H-H2O]+

455.20069

198.7

[M+HCOO]-

517.20163

218.8

[M+CH3COO]-

531.21728

226.5

[M+Na-2H]-

493.17810

212.1

[M]+

472.20288

202.2

[M]-

472.20398

202.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-piperazineethanol, a-(2,4-difluorophenyl)-4-[2-(2-nitrophenyl)ethyl]-a-(1h-1,2,4-triazol-1-ylmethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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