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

12
Patents

271.06113 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.06841 157.0
[M+Na]+ 294.05035 165.0
[M-H]- 270.05385 159.9
[M+NH4]+ 289.09495 173.8
[M+K]+ 310.02429 162.1
[M+H-H2O]+ 254.05839 152.5
[M+HCOO]- 316.05933 173.5
[M+CH3COO]- 330.07498 195.5
[M+Na-2H]- 292.03580 160.3
[M]+ 271.06058 160.8
[M]- 271.06168 160.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe