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 155.6
[M+Na]+ 322.00494 155.7
[M+NH4]+ 317.04954 158.2
[M+K]+ 337.97888 158.3
[M-H]- 298.00844 154.4
[M+Na-2H]- 319.99039 156.5
[M]+ 299.01517 153.7
[M]- 299.01627 153.7
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