CID 864241

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

Structural Information

Molecular Formula
C10H10FNO3S
SMILES
C1=CC=C(C(=C1)NC(=O)CSCC(=O)O)F
InChI
InChI=1S/C10H10FNO3S/c11-7-3-1-2-4-8(7)12-9(13)5-16-6-10(14)15/h1-4H,5-6H2,(H,12,13)(H,14,15)
InChIKey
QTUAYANJBVLYAG-UHFFFAOYSA-N
Compound name
2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.03654 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.043816 149.7
[M+Na]+ 266.025758 156.1
[M-H]- 242.029264 150.5
[M+NH4]+ 261.070363 166.4
[M+K]+ 281.999698 152.6
[M+H-H2O]+ 226.033800 142.4
[M+HCOO]- 288.034741 165.9
[M+CH3COO]- 302.050391 189.7
[M+Na-2H]- 264.011206 150.6
[M]+ 243.03599142 150.2
[M]- 243.03708858 150.2
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.