CID 3072206

Brn 4880758

Structural Information

Molecular Formula
C19H19ClN2O2
SMILES
CC1=CC=C(C=C1)CC2=NC3=C(N2C(C)CC(=O)O)C=CC(=C3)Cl
InChI
InChI=1S/C19H19ClN2O2/c1-12-3-5-14(6-4-12)10-18-21-16-11-15(20)7-8-17(16)22(18)13(2)9-19(23)24/h3-8,11,13H,9-10H2,1-2H3,(H,23,24)
InChIKey
GGFDXYZTXQPHDY-UHFFFAOYSA-N
Compound name
3-[5-chloro-2-[(4-methylphenyl)methyl]benzimidazol-1-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1135 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.12078 180.0
[M+Na]+ 365.10272 190.1
[M-H]- 341.10622 184.3
[M+NH4]+ 360.14732 194.0
[M+K]+ 381.07666 183.2
[M+H-H2O]+ 325.11076 171.8
[M+HCOO]- 387.11170 194.3
[M+CH3COO]- 401.12735 210.3
[M+Na-2H]- 363.08817 180.5
[M]+ 342.11295 185.6
[M]- 342.11405 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.