CID 75334

2313-93-1

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

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

InChI

InChI=1S/C12H14ClNO3/c1-7-4-10(13)11(5-8(7)2)17-12(16)14-6-9(3)15/h4-5H,6H2,1-3H3,(H,14,16)

InChIKey

MJCKKOWJBTWJKL-UHFFFAOYSA-N

Compound name

(2-chloro-4,5-dimethylphenyl) N-(2-oxopropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 255.06622 Da
Monoisotopic Mass: 2.6
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]+	256.073496	153.8
[M+Na]+	278.055438	162.8
[M-H]-	254.058944	158.1
[M+NH4]+	273.100043	172.1
[M+K]+	294.029378	159.6
[M+H-H2O]+	238.063480	148.9
[M+HCOO]-	300.064421	173.1
[M+CH3COO]-	314.080071	197.3
[M+Na-2H]-	276.040886	155.9
[M]+	255.06567142	158.9
[M]-	255.06676858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.