CID 90903

Einecs 245-576-6

Structural Information

Molecular Formula
C21H20N4O4S2
SMILES
CCC1=CC=CC=C1NS(=O)(=O)C2=CC(=[N+]=[N-])C=CC2=NS(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C21H20N4O4S2/c1-3-16-6-4-5-7-19(16)24-31(28,29)21-14-17(23-22)10-13-20(21)25-30(26,27)18-11-8-15(2)9-12-18/h4-14,24H,3H2,1-2H3
InChIKey
ORKGLYPHVVPLHD-UHFFFAOYSA-N
Compound name
3-diazo-N-(2-ethylphenyl)-6-(4-methylphenyl)sulfonyliminocyclohexa-1,4-diene-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.0926 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.09988 198.6
[M+Na]+ 479.08182 210.2
[M+NH4]+ 474.12642 204.2
[M+K]+ 495.05576 202.2
[M-H]- 455.08532 205.6
[M+Na-2H]- 477.06727 208.1
[M]+ 456.09205 202.9
[M]- 456.09315 202.9
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.