CID 28605

Carbamic acid, methyl-, 6-chlorothymyl ester

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₂

SMILES

CC1=C(C(=C(C=C1)C(C)C)OC(=O)NC)Cl

InChI

InChI=1S/C12H16ClNO2/c1-7(2)9-6-5-8(3)10(13)11(9)16-12(15)14-4/h5-7H,1-4H3,(H,14,15)

InChIKey

SJFVLRSDYVADNO-UHFFFAOYSA-N

Compound name

(2-chloro-3-methyl-6-propan-2-ylphenyl) N-methylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 241.08696 Da
Monoisotopic Mass: 3.6
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]+	242.094236	152.5
[M+Na]+	264.076178	161.2
[M-H]-	240.079684	156.7
[M+NH4]+	259.120783	171.5
[M+K]+	280.050118	158.1
[M+H-H2O]+	224.084220	147.6
[M+HCOO]-	286.085161	171.3
[M+CH3COO]-	300.100811	196.1
[M+Na-2H]-	262.061626	154.4
[M]+	241.08641142	156.8
[M]-	241.08750858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.