CID 51510

72020-17-8

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
C1=CC=C(C=C1)CCCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N
InChI
InChI=1S/C16H18N2O4S/c17-14-9-12(16(19)20)10-15(23(18,21)22)13(14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8,17H2,(H,19,20)(H2,18,21,22)
InChIKey
ZWWSPTSDFWAAPT-UHFFFAOYSA-N
Compound name
3-amino-4-(3-phenylpropyl)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.09872 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.10600 175.6
[M+Na]+ 357.08794 182.0
[M-H]- 333.09144 180.0
[M+NH4]+ 352.13254 187.7
[M+K]+ 373.06188 176.6
[M+H-H2O]+ 317.09598 167.8
[M+HCOO]- 379.09692 191.9
[M+CH3COO]- 393.11257 209.4
[M+Na-2H]- 355.07339 176.4
[M]+ 334.09817 175.8
[M]- 334.09927 175.8
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

No patent data available for this compound.