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]+ 303.96376 149.8
[M+Na]+ 325.94570 159.3
[M-H]- 301.94920 154.5
[M+NH4]+ 320.99030 167.8
[M+K]+ 341.91964 146.9
[M+H-H2O]+ 285.95374 148.8
[M+HCOO]- 347.95468 164.9
[M+CH3COO]- 361.97033 196.5
[M+Na-2H]- 323.93115 153.2
[M]+ 302.95593 169.8
[M]- 302.95703 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.