CID 16786156

2-({[(3-bromophenyl)methyl]carbamoyl}amino)-2-methylpropanoic acid

Structural Information

Molecular Formula
C12H15BrN2O3
SMILES
CC(C)(C(=O)O)NC(=O)NCC1=CC(=CC=C1)Br
InChI
InChI=1S/C12H15BrN2O3/c1-12(2,10(16)17)15-11(18)14-7-8-4-3-5-9(13)6-8/h3-6H,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKey
XEMBSINYRNZZLY-UHFFFAOYSA-N
Compound name
2-[(3-bromophenyl)methylcarbamoylamino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.0266 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.03388 163.4
[M+Na]+ 337.01582 171.2
[M-H]- 313.01932 167.7
[M+NH4]+ 332.06042 180.0
[M+K]+ 352.98976 159.8
[M+H-H2O]+ 297.02386 161.6
[M+HCOO]- 359.02480 182.1
[M+CH3COO]- 373.04045 203.2
[M+Na-2H]- 335.00127 168.3
[M]+ 314.02605 180.4
[M]- 314.02715 180.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.