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]+ 301.01824 158.0
[M+Na]+ 323.00018 166.4
[M-H]- 299.00368 163.6
[M+NH4]+ 318.04478 175.8
[M+K]+ 338.97412 155.6
[M+H-H2O]+ 283.00822 155.6
[M+HCOO]- 345.00916 180.0
[M+CH3COO]- 359.02481 201.7
[M+Na-2H]- 320.98563 163.2
[M]+ 300.01041 176.9
[M]- 300.01151 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.