CID 730269

13029-71-5

Structural Information

Molecular Formula
C8H8FNO4S
SMILES
C1=CC(=CC=C1F)S(=O)(=O)NCC(=O)O
InChI
InChI=1S/C8H8FNO4S/c9-6-1-3-7(4-2-6)15(13,14)10-5-8(11)12/h1-4,10H,5H2,(H,11,12)
InChIKey
XAEAUZAGDOXYIE-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

48
Patents

233.01581 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.02309 143.9
[M+Na]+ 256.00503 151.7
[M-H]- 232.00853 145.2
[M+NH4]+ 251.04963 160.9
[M+K]+ 271.97897 148.6
[M+H-H2O]+ 216.01307 137.2
[M+HCOO]- 278.01401 160.6
[M+CH3COO]- 292.02966 185.2
[M+Na-2H]- 253.99048 147.9
[M]+ 233.01526 144.6
[M]- 233.01636 144.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe