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]+ 335.105996 175.6
[M+Na]+ 357.087938 182.0
[M-H]- 333.091444 180.0
[M+NH4]+ 352.132543 187.7
[M+K]+ 373.061878 176.6
[M+H-H2O]+ 317.095980 167.8
[M+HCOO]- 379.096921 191.9
[M+CH3COO]- 393.112571 209.4
[M+Na-2H]- 355.073386 176.4
[M]+ 334.09817142 175.8
[M]- 334.09926858 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.