CID 2774749

40279-96-7

Structural Information

Molecular Formula
C15H14FNO4S
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)F
InChI
InChI=1S/C15H14FNO4S/c16-12-6-8-13(9-7-12)22(20,21)17-14(15(18)19)10-11-4-2-1-3-5-11/h1-9,14,17H,10H2,(H,18,19)
InChIKey
JRSXZZNEKZTTJP-UHFFFAOYSA-N
Compound name
2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

323.06274 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.07002 169.4
[M+Na]+ 346.05196 175.3
[M-H]- 322.05546 173.2
[M+NH4]+ 341.09656 182.2
[M+K]+ 362.02590 170.8
[M+H-H2O]+ 306.06000 161.1
[M+HCOO]- 368.06094 184.5
[M+CH3COO]- 382.07659 203.1
[M+Na-2H]- 344.03741 171.9
[M]+ 323.06219 169.6
[M]- 323.06329 169.6
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

patents stripe