PubChemLite - 141675-59-4 (C22H23ClN6O2)

Structural Information

Molecular Formula

SMILES

CCCC(C1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)CO)Cl)O

InChI

InChI=1S/C22H23ClN6O2/c1-2-5-19(31)22-24-20(23)18(13-30)29(22)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-25-27-28-26-21/h3-4,6-11,19,30-31H,2,5,12-13H2,1H3,(H,25,26,27,28)

InChIKey

MGRMJQDIUBITKP-UHFFFAOYSA-N

Compound name

1-[4-chloro-5-(hydroxymethyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]butan-1-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]+	439.16438	200.6
[M+Na]+	461.14632	209.6
[M-H]-	437.14982	203.6
[M+NH4]+	456.19092	204.1
[M+K]+	477.12026	200.2
[M+H-H2O]+	421.15436	188.4
[M+HCOO]-	483.15530	209.7
[M+CH3COO]-	497.17095	207.5
[M+Na-2H]-	459.13177	197.8
[M]+	438.15655	203.8
[M]-	438.15765	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16438

200.6

[M+Na]+

461.14632

209.6

[M-H]-

437.14982

203.6

[M+NH4]+

456.19092

204.1

[M+K]+

477.12026

200.2

[M+H-H2O]+

421.15436

188.4

[M+HCOO]-

483.15530

209.7

[M+CH3COO]-

497.17095

207.5

[M+Na-2H]-

459.13177

197.8

[M]+

438.15655

203.8

[M]-

438.15765

203.8

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

141675-59-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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