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 205.5
[M+Na]+ 479.08182 210.1
[M-H]- 455.08532 216.0
[M+NH4]+ 474.12642 213.2
[M+K]+ 495.05576 197.5
[M+H-H2O]+ 439.08986 199.0
[M+HCOO]- 501.09080 221.9
[M+CH3COO]- 515.10645 230.2
[M+Na-2H]- 477.06727 213.5
[M]+ 456.09205 203.6
[M]- 456.09315 203.6
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.