CID 3847081

2-[(2-bromophenyl)formamido]-4-(methylsulfanyl)butanoic acid

Structural Information

Molecular Formula
C12H14BrNO3S
SMILES
CSCCC(C(=O)O)NC(=O)C1=CC=CC=C1Br
InChI
InChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKey
KQLXHMZMXYSHIG-UHFFFAOYSA-N
Compound name
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.9878 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.99508 152.8
[M+Na]+ 353.97702 152.8
[M+NH4]+ 349.02162 155.9
[M+K]+ 369.95096 153.4
[M-H]- 329.98052 152.0
[M+Na-2H]- 351.96247 154.2
[M]+ 330.98725 151.5
[M]- 330.98835 151.5
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.