CID 39767

Brn 2782031

Structural Information

Molecular Formula
C15H14N2O6S
SMILES
C1=CC=C(C=C1)CCC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O6S/c16-24(22,23)14-9-11(15(18)19)8-13(17(20)21)12(14)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,18,19)(H2,16,22,23)
InChIKey
AXVWZQZFQXSHIR-UHFFFAOYSA-N
Compound name
3-nitro-4-(2-phenylethyl)-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.05725 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06453 172.2
[M+Na]+ 373.04647 183.0
[M+NH4]+ 368.09107 177.1
[M+K]+ 389.02041 180.3
[M-H]- 349.04997 174.8
[M+Na-2H]- 371.03192 177.6
[M]+ 350.05670 174.5
[M]- 350.05780 174.5
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.