CID 3022326

93778-18-8

Structural Information

Molecular Formula
C14H12N2O5S2
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2[N+](=O)[O-])NC=O
InChI
InChI=1S/C14H12N2O5S2/c1-23(20,21)10-6-7-13(11(8-10)15-9-17)22-14-5-3-2-4-12(14)16(18)19/h2-9H,1H3,(H,15,17)
InChIKey
YTQRRMOEFNDDTC-UHFFFAOYSA-N
Compound name
N-[5-methylsulfonyl-2-(2-nitrophenyl)sulfanylphenyl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.01877 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02605 174.9
[M+Na]+ 375.00799 181.0
[M-H]- 351.01149 181.1
[M+NH4]+ 370.05259 186.5
[M+K]+ 390.98193 170.7
[M+H-H2O]+ 335.01603 171.0
[M+HCOO]- 397.01697 189.4
[M+CH3COO]- 411.03262 203.7
[M+Na-2H]- 372.99344 180.4
[M]+ 352.01822 176.0
[M]- 352.01932 176.0
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.