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: 4057
Patents: 308.0943 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe