CID 3009207

3-nitro-n-phenoxathiin-2-yl-benzenesulfonamide

Structural Information

Molecular Formula
C18H12N2O5S2
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)NS(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O5S2/c21-20(22)13-4-3-5-14(11-13)27(23,24)19-12-8-9-16-18(10-12)26-17-7-2-1-6-15(17)25-16/h1-11,19H
InChIKey
JBMQKWVBJHCMQD-UHFFFAOYSA-N
Compound name
3-nitro-N-phenoxathiin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.01877 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.02605 180.7
[M+Na]+ 423.00799 186.3
[M-H]- 399.01149 188.4
[M+NH4]+ 418.05259 190.7
[M+K]+ 438.98193 177.5
[M+H-H2O]+ 383.01603 176.9
[M+HCOO]- 445.01697 191.8
[M+CH3COO]- 459.03262 213.2
[M+Na-2H]- 420.99344 192.3
[M]+ 400.01822 181.4
[M]- 400.01932 181.4
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.