CID 3021295

88599-37-5

Structural Information

Molecular Formula

C₉H₈ClNO₄

SMILES

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

InChI

InChI=1S/C9H8ClNO4/c1-14-8(12)6-4-5(10)2-3-7(6)15-9(11)13/h2-4H,1H3,(H2,11,13)

InChIKey

OOOVIVZJBGEEBJ-UHFFFAOYSA-N

Compound name

methyl 2-carbamoyloxy-5-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 229.01419 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]+	230.021466	143.5
[M+Na]+	252.003408	152.7
[M-H]-	228.006914	147.4
[M+NH4]+	247.048013	162.2
[M+K]+	267.977348	150.5
[M+H-H2O]+	212.011450	138.6
[M+HCOO]-	274.012391	163.4
[M+CH3COO]-	288.028041	188.6
[M+Na-2H]-	249.988856	146.8
[M]+	229.01364142	147.5
[M]-	229.01473858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe