CID 71401597

78810-64-7

Structural Information

Molecular Formula
C6H5NO2S
SMILES
C1=CC(=S(=O)=O)C=CC1=N
InChI
InChI=1S/C6H5NO2S/c7-5-1-3-6(4-2-5)10(8)9/h1-4,7H
InChIKey
HZESLUBXIFZSNX-UHFFFAOYSA-N
Compound name
4-sulfonylcyclohexa-2,5-dien-1-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.0041 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.011376 126.1
[M+Na]+ 177.993318 134.8
[M-H]- 153.996824 130.4
[M+NH4]+ 173.037923 147.3
[M+K]+ 193.967258 131.6
[M+H-H2O]+ 138.001360 120.8
[M+HCOO]- 200.002301 146.0
[M+CH3COO]- 214.017951 173.2
[M+Na-2H]- 175.978766 130.1
[M]+ 155.00355142 124.6
[M]- 155.00464858 124.6
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.