PubChemLite - Schembl2965875 (C27H25ClF2N4)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(N1C2=C(C=C(C=C2)F)F)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=CC=N5

InChI

InChI=1S/C27H25ClF2N4/c1-19-21(18-32-12-14-33(15-13-32)27-4-2-3-11-31-27)16-26(20-5-7-22(28)8-6-20)34(19)25-10-9-23(29)17-24(25)30/h2-11,16-17H,12-15,18H2,1H3

InChIKey

HIMLAGVZEBQJNZ-UHFFFAOYSA-N

Compound name

1-[[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]methyl]-4-pyridin-2-ylpiperazine

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]+	479.18086	219.5
[M+Na]+	501.16280	227.9
[M-H]-	477.16630	226.5
[M+NH4]+	496.20740	223.5
[M+K]+	517.13674	216.5
[M+H-H2O]+	461.17084	202.6
[M+HCOO]-	523.17178	226.7
[M+CH3COO]-	537.18743	225.4
[M+Na-2H]-	499.14825	213.8
[M]+	478.17303	216.4
[M]-	478.17413	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.18086

219.5

[M+Na]+

501.16280

227.9

[M-H]-

477.16630

226.5

[M+NH4]+

496.20740

223.5

[M+K]+

517.13674

216.5

[M+H-H2O]+

461.17084

202.6

[M+HCOO]-

523.17178

226.7

[M+CH3COO]-

537.18743

225.4

[M+Na-2H]-

499.14825

213.8

[M]+

478.17303

216.4

[M]-

478.17413

216.4

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

Schembl2965875

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe