PubChemLite - 110629-38-4 (C25H29ClN6O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=N1)C)[N+](=O)[O-])NCCN2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=NC=C4

InChI

InChI=1S/C25H29ClN6O2/c1-18-17-23(24(32(33)34)19(2)29-18)28-11-12-30-13-15-31(16-14-30)25(21-7-9-27-10-8-21)20-3-5-22(26)6-4-20/h3-10,17,25H,11-16H2,1-2H3,(H,28,29)

InChIKey

RRIVQIWERPDKEG-UHFFFAOYSA-N

Compound name

N-[2-[4-[(4-chlorophenyl)-pyridin-4-ylmethyl]piperazin-1-yl]ethyl]-2,6-dimethyl-3-nitropyridin-4-amine

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]+	481.21132	216.3
[M+Na]+	503.19326	218.3
[M-H]-	479.19676	221.8
[M+NH4]+	498.23786	216.7
[M+K]+	519.16720	206.3
[M+H-H2O]+	463.20130	206.0
[M+HCOO]-	525.20224	225.4
[M+CH3COO]-	539.21789	234.8
[M+Na-2H]-	501.17871	218.3
[M]+	480.20349	212.6
[M]-	480.20459	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.21132

216.3

[M+Na]+

503.19326

218.3

[M-H]-

479.19676

221.8

[M+NH4]+

498.23786

216.7

[M+K]+

519.16720

206.3

[M+H-H2O]+

463.20130

206.0

[M+HCOO]-

525.20224

225.4

[M+CH3COO]-

539.21789

234.8

[M+Na-2H]-

501.17871

218.3

[M]+

480.20349

212.6

[M]-

480.20459

212.6

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

110629-38-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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