CID 43517327

4-(ethenesulfonyl)-3-nitrobenzonitrile

Structural Information

Molecular Formula
C9H6N2O4S
SMILES
C=CS(=O)(=O)C1=C(C=C(C=C1)C#N)[N+](=O)[O-]
InChI
InChI=1S/C9H6N2O4S/c1-2-16(14,15)9-4-3-7(6-10)5-8(9)11(12)13/h2-5H,1H2
InChIKey
BLLKRSDSWQQKHH-UHFFFAOYSA-N
Compound name
4-ethenylsulfonyl-3-nitrobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.00482 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.01210 160.6
[M+Na]+ 260.99404 170.8
[M-H]- 236.99754 164.8
[M+NH4]+ 256.03864 176.0
[M+K]+ 276.96798 163.9
[M+H-H2O]+ 221.00208 152.4
[M+HCOO]- 283.00302 176.5
[M+CH3COO]- 297.01867 193.5
[M+Na-2H]- 258.97949 165.0
[M]+ 238.00427 156.3
[M]- 238.00537 156.3
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.