CID 37799

37642-61-8

Structural Information

Molecular Formula
C15H14BrNO4S
SMILES
C1=CC=C(C=C1)CC(C(=O)O)NS(=O)(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C15H14BrNO4S/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
YYNNRJWNBXEQTP-UHFFFAOYSA-N
Compound name
2-[(4-bromophenyl)sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

297
Patents

382.9827 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.98998 169.1
[M+Na]+ 405.97192 177.8
[M-H]- 381.97542 176.5
[M+NH4]+ 401.01652 183.5
[M+K]+ 421.94586 165.2
[M+H-H2O]+ 365.97996 167.7
[M+HCOO]- 427.98090 183.1
[M+CH3COO]- 441.99655 209.0
[M+Na-2H]- 403.95737 173.8
[M]+ 382.98215 188.8
[M]- 382.98325 188.8
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