CID 266503

18128-13-7

Structural Information

Molecular Formula
C18H14N2O6S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)ON=C2C=CC(=NOS(=O)(=O)C3=CC=CC=C3)C=C2
InChI
InChI=1S/C18H14N2O6S2/c21-27(22,17-7-3-1-4-8-17)25-19-15-11-13-16(14-12-15)20-26-28(23,24)18-9-5-2-6-10-18/h1-14H
InChIKey
BZOWZEMYFNPJFQ-UHFFFAOYSA-N
Compound name
[[4-(benzenesulfonyloxyimino)cyclohexa-2,5-dien-1-ylidene]amino] benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

418.02933 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.03661 195.9
[M+Na]+ 441.01855 202.3
[M-H]- 417.02205 206.9
[M+NH4]+ 436.06315 206.0
[M+K]+ 456.99249 197.2
[M+H-H2O]+ 401.02659 186.1
[M+HCOO]- 463.02753 212.3
[M+CH3COO]- 477.04318 221.7
[M+Na-2H]- 439.00400 203.6
[M]+ 418.02878 200.4
[M]- 418.02988 200.4
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

patents stripe