CID 446382

Phenylalanine-n-sulfonamide

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)O)NS(=O)(=O)N
InChI
InChI=1S/C9H12N2O4S/c10-16(14,15)11-8(9(12)13)6-7-4-2-1-3-5-7/h1-5,8,11H,6H2,(H,12,13)(H2,10,14,15)/t8-/m0/s1
InChIKey
PHGMHLLGXKQIDY-QMMMGPOBSA-N
Compound name
(2S)-3-phenyl-2-(sulfamoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

27
Patents

244.05177 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.059046 150.4
[M+Na]+ 267.040988 155.6
[M-H]- 243.044494 151.8
[M+NH4]+ 262.085593 165.9
[M+K]+ 283.014928 152.8
[M+H-H2O]+ 227.049030 143.8
[M+HCOO]- 289.049971 167.1
[M+CH3COO]- 303.065621 189.9
[M+Na-2H]- 265.026436 153.5
[M]+ 244.05122142 149.6
[M]- 244.05231858 149.6
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