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 174.5
[M+Na]+ 373.04647 179.6
[M-H]- 349.04997 179.4
[M+NH4]+ 368.09107 185.0
[M+K]+ 389.02041 171.1
[M+H-H2O]+ 333.05451 171.0
[M+HCOO]- 395.05545 191.6
[M+CH3COO]- 409.07110 202.1
[M+Na-2H]- 371.03192 178.8
[M]+ 350.05670 173.9
[M]- 350.05780 173.9
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.