CID 20055210

Mecarbinzid

Structural Information

Molecular Formula
C13H16N4O3S
SMILES
COC(=O)NC1=NC2=CC=CC=C2N1C(=O)NCCSC
InChI
InChI=1S/C13H16N4O3S/c1-20-13(19)16-11-15-9-5-3-4-6-10(9)17(11)12(18)14-7-8-21-2/h3-6H,7-8H2,1-2H3,(H,14,18)(H,15,16,19)
InChIKey
ZCAHBOURBFRXOT-UHFFFAOYSA-N
Compound name
methyl N-[1-(2-methylsulfanylethylcarbamoyl)benzimidazol-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4222
Patents

308.0943 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.10158 168.7
[M+Na]+ 331.08352 176.9
[M-H]- 307.08702 171.3
[M+NH4]+ 326.12812 184.1
[M+K]+ 347.05746 173.6
[M+H-H2O]+ 291.09156 161.0
[M+HCOO]- 353.09250 187.3
[M+CH3COO]- 367.10815 205.4
[M+Na-2H]- 329.06897 171.5
[M]+ 308.09375 175.0
[M]- 308.09485 175.0
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.