CID 3299303

745030-96-0

Structural Information

Molecular Formula
C17H16N2O6S2
SMILES
C1CCN(C1)S(=O)(=O)C2=CC(=C(C=C2)SC3=CC=CC=C3C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C17H16N2O6S2/c20-17(21)13-5-1-2-6-15(13)26-16-8-7-12(11-14(16)19(22)23)27(24,25)18-9-3-4-10-18/h1-2,5-8,11H,3-4,9-10H2,(H,20,21)
InChIKey
KBYAVTWMQOVXKP-UHFFFAOYSA-N
Compound name
2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.04498 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.052256 191.0
[M+Na]+ 431.034198 195.0
[M-H]- 407.037704 197.5
[M+NH4]+ 426.078803 200.0
[M+K]+ 447.008138 185.4
[M+H-H2O]+ 391.042240 187.8
[M+HCOO]- 453.043181 200.0
[M+CH3COO]- 467.058831 207.3
[M+Na-2H]- 429.019646 193.0
[M]+ 408.04443142 189.4
[M]- 408.04552858 189.4
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.