CID 515645

Isopropyl 2-(methylsulfanylmethyl)benzimidazole-1-carboxylate

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CC(C)OC(=O)N1C2=CC=CC=C2N=C1CSC
InChI
InChI=1S/C13H16N2O2S/c1-9(2)17-13(16)15-11-7-5-4-6-10(11)14-12(15)8-18-3/h4-7,9H,8H2,1-3H3
InChIKey
JYFMTQWFFGKMNH-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(methylsulfanylmethyl)benzimidazole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.09326 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 159.5
[M+Na]+ 287.08248 169.6
[M-H]- 263.08598 162.3
[M+NH4]+ 282.12708 177.6
[M+K]+ 303.05642 166.4
[M+H-H2O]+ 247.09052 152.8
[M+HCOO]- 309.09146 175.8
[M+CH3COO]- 323.10711 195.3
[M+Na-2H]- 285.06793 160.5
[M]+ 264.09271 166.9
[M]- 264.09381 166.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.