CID 2755931

4-{[(tert-butoxy)carbonyl]amino}benzoic acid

Structural Information

Molecular Formula
C12H15NO4
SMILES
CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)
InChIKey
ZJDBQMWMDZEONW-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1359
Patents

237.10011 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 152.1
[M+Na]+ 260.08933 158.4
[M-H]- 236.09283 154.6
[M+NH4]+ 255.13393 169.0
[M+K]+ 276.06327 157.3
[M+H-H2O]+ 220.09737 146.4
[M+HCOO]- 282.09831 173.0
[M+CH3COO]- 296.11396 190.4
[M+Na-2H]- 258.07478 156.4
[M]+ 237.09956 153.3
[M]- 237.10066 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe