CID 522251

Carbanolate

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

CC1=CC(=C(C=C1C)Cl)OC(=O)NC

InChI

InChI=1S/C10H12ClNO2/c1-6-4-8(11)9(5-7(6)2)14-10(13)12-3/h4-5H,1-3H3,(H,12,13)

InChIKey

QRTXZGIQTYDABO-UHFFFAOYSA-N

Compound name

(2-chloro-4,5-dimethylphenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 5
References: 4725
Patents: 213.05565 Da
Monoisotopic Mass: 2.7
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]+	214.062926	143.3
[M+Na]+	236.044868	153.2
[M-H]-	212.048374	147.8
[M+NH4]+	231.089473	163.5
[M+K]+	252.018808	150.0
[M+H-H2O]+	196.052910	138.7
[M+HCOO]-	258.053851	163.8
[M+CH3COO]-	272.069501	189.2
[M+Na-2H]-	234.030316	147.5
[M]+	213.05510142	147.4
[M]-	213.05619858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe