CID 145913832

2138116-42-2

Structural Information

Molecular Formula
C12H13BrN2O6
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C=C1Br)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H13BrN2O6/c1-12(2,3)21-11(18)14-9-7(13)4-6(10(16)17)5-8(9)15(19)20/h4-5H,1-3H3,(H,14,18)(H,16,17)
InChIKey
FPQPTEUGLVPZNA-UHFFFAOYSA-N
Compound name
3-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.9957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.00298 168.7
[M+Na]+ 382.98492 177.3
[M-H]- 358.98842 173.7
[M+NH4]+ 378.02952 183.4
[M+K]+ 398.95886 163.3
[M+H-H2O]+ 342.99296 171.2
[M+HCOO]- 404.99390 187.6
[M+CH3COO]- 419.00955 202.6
[M+Na-2H]- 380.97037 174.3
[M]+ 359.99515 187.6
[M]- 359.99625 187.6
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

No patent data available for this compound.