CID 117063950

2-cyano-1-benzothiophene-3-sulfonyl chloride

Structural Information

Molecular Formula
C9H4ClNO2S2
SMILES
C1=CC=C2C(=C1)C(=C(S2)C#N)S(=O)(=O)Cl
InChI
InChI=1S/C9H4ClNO2S2/c10-15(12,13)9-6-3-1-2-4-7(6)14-8(9)5-11/h1-4H
InChIKey
TWXRYVUNIDNOMJ-UHFFFAOYSA-N
Compound name
2-cyano-1-benzothiophene-3-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.9372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.94448 168.3
[M+Na]+ 279.92642 184.1
[M-H]- 255.92992 174.6
[M+NH4]+ 274.97102 188.4
[M+K]+ 295.90036 177.3
[M+H-H2O]+ 239.93446 158.7
[M+HCOO]- 301.93540 176.1
[M+CH3COO]- 315.95105 198.6
[M+Na-2H]- 277.91187 170.6
[M]+ 256.93665 170.5
[M]- 256.93775 170.5
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.