CID 81557513

Akos020136213

Structural Information

Molecular Formula
C15H12BrNO4
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC(=CC(=C2)C(=O)O)Br
InChI
InChI=1S/C15H12BrNO4/c16-12-6-11(14(18)19)7-13(8-12)17-15(20)21-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKey
LSIHMPUFAJBJEC-UHFFFAOYSA-N
Compound name
3-bromo-5-(phenylmethoxycarbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.99496 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.00224 169.3
[M+Na]+ 371.98418 178.0
[M-H]- 347.98768 176.9
[M+NH4]+ 367.02878 184.7
[M+K]+ 387.95812 166.7
[M+H-H2O]+ 331.99222 167.1
[M+HCOO]- 393.99316 189.2
[M+CH3COO]- 408.00881 205.8
[M+Na-2H]- 369.96963 173.6
[M]+ 348.99441 188.1
[M]- 348.99551 188.1
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.