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]+ 244.04382 149.7
[M+Na]+ 266.02576 156.1
[M-H]- 242.02926 150.5
[M+NH4]+ 261.07036 166.4
[M+K]+ 281.99970 152.6
[M+H-H2O]+ 226.03380 142.4
[M+HCOO]- 288.03474 165.9
[M+CH3COO]- 302.05039 189.7
[M+Na-2H]- 264.01121 150.6
[M]+ 243.03599 150.2
[M]- 243.03709 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.