CID 59568

Anthranilic acid, n-(n'-(2-bromoethyl)carbamoyl)-, methyl ester

Structural Information

Molecular Formula
C11H13BrN2O3
SMILES
COC(=O)C1=CC=CC=C1NC(=O)NCCBr
InChI
InChI=1S/C11H13BrN2O3/c1-17-10(15)8-4-2-3-5-9(8)14-11(16)13-7-6-12/h2-5H,6-7H2,1H3,(H2,13,14,16)
InChIKey
AKEJLRWSUWCOGM-UHFFFAOYSA-N
Compound name
methyl 2-(2-bromoethylcarbamoylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.01096 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.018236 158.0
[M+Na]+ 323.000178 166.4
[M-H]- 299.003684 163.6
[M+NH4]+ 318.044783 175.8
[M+K]+ 338.974118 155.6
[M+H-H2O]+ 283.008220 155.6
[M+HCOO]- 345.009161 180.0
[M+CH3COO]- 359.024811 201.7
[M+Na-2H]- 320.985626 163.2
[M]+ 300.01041142 176.9
[M]- 300.01150858 176.9
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.