CID 17750447

2-{[(tert-butoxy)carbonyl]amino}-6-chlorobenzoic acid

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₄

SMILES

CC(C)(C)OC(=O)NC1=C(C(=CC=C1)Cl)C(=O)O

InChI

InChI=1S/C12H14ClNO4/c1-12(2,3)18-11(17)14-8-6-4-5-7(13)9(8)10(15)16/h4-6H,1-3H3,(H,14,17)(H,15,16)

InChIKey

HARNMVXJVFLAIJ-UHFFFAOYSA-N

Compound name

2-chloro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 271.06113 Da
Monoisotopic Mass: 3.2
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]+	272.068406	157.0
[M+Na]+	294.050348	165.0
[M-H]-	270.053854	159.9
[M+NH4]+	289.094953	173.8
[M+K]+	310.024288	162.1
[M+H-H2O]+	254.058390	152.5
[M+HCOO]-	316.059331	173.5
[M+CH3COO]-	330.074981	195.5
[M+Na-2H]-	292.035796	160.3
[M]+	271.06058142	160.8
[M]-	271.06167858	160.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe