CID 3864136

1396964-71-8

Structural Information

Molecular Formula
C12H14BrNO3
SMILES
CC(C)C(C(=O)O)NC(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C12H14BrNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)
InChIKey
OKXWQUBUQJAUNF-UHFFFAOYSA-N
Compound name
2-[(4-bromobenzoyl)amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

299.01572 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.02300 160.4
[M+Na]+ 322.00494 168.3
[M-H]- 298.00844 164.8
[M+NH4]+ 317.04954 177.7
[M+K]+ 337.97888 157.7
[M+H-H2O]+ 282.01298 159.1
[M+HCOO]- 344.01392 177.8
[M+CH3COO]- 358.02957 200.4
[M+Na-2H]- 319.99039 162.0
[M]+ 299.01517 177.6
[M]- 299.01627 177.6
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

patents stripe