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]+ 273.069226 160.5
[M+Na]+ 295.051168 172.3
[M-H]- 271.054674 166.3
[M+NH4]+ 290.095773 179.4
[M+K]+ 311.025108 167.6
[M+H-H2O]+ 255.059210 154.4
[M+HCOO]- 317.060151 178.5
[M+CH3COO]- 331.075801 173.6
[M+Na-2H]- 293.036616 160.6
[M]+ 272.06140142 166.2
[M]- 272.06249858 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.