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]+ 409.05226 191.0
[M+Na]+ 431.03420 195.0
[M-H]- 407.03770 197.5
[M+NH4]+ 426.07880 200.0
[M+K]+ 447.00814 185.4
[M+H-H2O]+ 391.04224 187.8
[M+HCOO]- 453.04318 200.0
[M+CH3COO]- 467.05883 207.3
[M+Na-2H]- 429.01965 193.0
[M]+ 408.04443 189.4
[M]- 408.04553 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.