CID 38421

40279-93-4

Structural Information

Molecular Formula
C15H15NO4S
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C15H15NO4S/c17-15(18)14(11-12-7-3-1-4-8-12)16-21(19,20)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,17,18)
InChIKey
PICQEJDBZKDWOD-UHFFFAOYSA-N
Compound name
2-(benzenesulfonamido)-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

27
Patents

305.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07945 167.4
[M+Na]+ 328.06139 172.4
[M-H]- 304.06489 172.2
[M+NH4]+ 323.10599 180.7
[M+K]+ 344.03533 168.3
[M+H-H2O]+ 288.06943 159.8
[M+HCOO]- 350.07037 183.5
[M+CH3COO]- 364.08602 199.2
[M+Na-2H]- 326.04684 171.0
[M]+ 305.07162 168.2
[M]- 305.07272 168.2
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