CID 20119720

2-({[(3-bromophenyl)carbamoyl]methyl}sulfanyl)acetic acid

Structural Information

Molecular Formula
C10H10BrNO3S
SMILES
C1=CC(=CC(=C1)Br)NC(=O)CSCC(=O)O
InChI
InChI=1S/C10H10BrNO3S/c11-7-2-1-3-8(4-7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
QTVXJTMTMLWPBV-UHFFFAOYSA-N
Compound name
2-[2-(3-bromoanilino)-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.95648 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.963756 149.8
[M+Na]+ 325.945698 159.3
[M-H]- 301.949204 154.5
[M+NH4]+ 320.990303 167.8
[M+K]+ 341.919638 146.9
[M+H-H2O]+ 285.953740 148.8
[M+HCOO]- 347.954681 164.9
[M+CH3COO]- 361.970331 196.5
[M+Na-2H]- 323.931146 153.2
[M]+ 302.95593142 169.8
[M]- 302.95702858 169.8
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.