CID 6604471

Methiazole

Structural Information

Molecular Formula
C12H15N3O2S
SMILES
CC(C)SC1=CC2=C(C=C1)N=C(N2)NC(=O)OC
InChI
InChI=1S/C12H15N3O2S/c1-7(2)18-8-4-5-9-10(6-8)14-11(13-9)15-12(16)17-3/h4-7H,1-3H3,(H2,13,14,15,16)
InChIKey
SXJIZQPZESTWLD-UHFFFAOYSA-N
Compound name
methyl N-(6-propan-2-ylsulfanyl-1H-benzimidazol-2-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

239
Patents

265.0885 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.09578 158.6
[M+Na]+ 288.07772 167.7
[M-H]- 264.08122 160.1
[M+NH4]+ 283.12232 175.5
[M+K]+ 304.05166 163.8
[M+H-H2O]+ 248.08576 151.9
[M+HCOO]- 310.08670 174.7
[M+CH3COO]- 324.10235 194.8
[M+Na-2H]- 286.06317 160.5
[M]+ 265.08795 163.1
[M]- 265.08905 163.1
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

patents stripe