CID 63113026

1342671-02-6

Structural Information

Molecular Formula
C12H14BrNO4
SMILES
CC(C)(C)OC(=O)NC1=C(C=CC=C1Br)C(=O)O
InChI
InChI=1S/C12H14BrNO4/c1-12(2,3)18-11(17)14-9-7(10(15)16)5-4-6-8(9)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChIKey
MNZYBISVBMCYRA-UHFFFAOYSA-N
Compound name
3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

315.01062 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.01790 161.8
[M+Na]+ 337.99984 171.4
[M-H]- 314.00334 166.8
[M+NH4]+ 333.04444 179.2
[M+K]+ 353.97378 160.9
[M+H-H2O]+ 298.00788 160.9
[M+HCOO]- 360.00882 179.9
[M+CH3COO]- 374.02447 201.0
[M+Na-2H]- 335.98529 166.0
[M]+ 315.01007 181.3
[M]- 315.01117 181.3
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