CID 1398646

Benzoic acid, 4-(2-(2-methyl-1h-benzimidazol-1-yl)ethoxy)-, sodium salt

Structural Information

Molecular Formula
C17H16N2O3
SMILES
CC1=NC2=CC=CC=C2N1CCOC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C17H16N2O3/c1-12-18-15-4-2-3-5-16(15)19(12)10-11-22-14-8-6-13(7-9-14)17(20)21/h2-9H,10-11H2,1H3,(H,20,21)
InChIKey
SQUINHPTRZDZMR-UHFFFAOYSA-N
Compound name
4-[2-(2-methylbenzimidazol-1-yl)ethoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.1161 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.123376 167.6
[M+Na]+ 319.105318 177.1
[M-H]- 295.108824 172.1
[M+NH4]+ 314.149923 182.3
[M+K]+ 335.079258 172.3
[M+H-H2O]+ 279.113360 158.9
[M+HCOO]- 341.114301 188.5
[M+CH3COO]- 355.129951 200.8
[M+Na-2H]- 317.090766 171.6
[M]+ 296.11555142 171.9
[M]- 296.11664858 171.9
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.