CID 63892432

1496112-67-4

Structural Information

Molecular Formula
C14H12N2O2S
SMILES
CN1C2=C(C=C(C=C2)C(=O)O)N=C1CC3=CC=CS3
InChI
InChI=1S/C14H12N2O2S/c1-16-12-5-4-9(14(17)18)7-11(12)15-13(16)8-10-3-2-6-19-10/h2-7H,8H2,1H3,(H,17,18)
InChIKey
KUPQOTVXFIEFRD-UHFFFAOYSA-N
Compound name
1-methyl-2-(thiophen-2-ylmethyl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.06195 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.06923 160.5
[M+Na]+ 295.05117 172.3
[M-H]- 271.05467 166.3
[M+NH4]+ 290.09577 179.4
[M+K]+ 311.02511 167.6
[M+H-H2O]+ 255.05921 154.4
[M+HCOO]- 317.06015 178.5
[M+CH3COO]- 331.07580 173.6
[M+Na-2H]- 293.03662 160.6
[M]+ 272.06140 166.2
[M]- 272.06250 166.2
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.