CID 12590945

343773-02-4

Structural Information

Molecular Formula

C₁₀H₁₂ClNO₂

SMILES

CC(C)OC(=O)C1=CC(=C(C=C1)Cl)N

InChI

InChI=1S/C10H12ClNO2/c1-6(2)14-10(13)7-3-4-8(11)9(12)5-7/h3-6H,12H2,1-2H3

InChIKey

MODGZMKPTCPKSN-UHFFFAOYSA-N

Compound name

propan-2-yl 3-amino-4-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 213.05565 Da
Monoisotopic Mass: 2.9
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]+	214.06293	144.2
[M+Na]+	236.04487	152.8
[M-H]-	212.04837	147.8
[M+NH4]+	231.08947	163.6
[M+K]+	252.01881	149.7
[M+H-H2O]+	196.05291	139.4
[M+HCOO]-	258.05385	163.0
[M+CH3COO]-	272.06950	188.9
[M+Na-2H]-	234.03032	146.8
[M]+	213.05510	146.4
[M]-	213.05620	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe