CID 71756506

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

Structural Information

Molecular Formula
C10H6ClNO2S2
SMILES
CC1=C(SC2=C1C=C(C=C2)C#N)S(=O)(=O)Cl
InChI
InChI=1S/C10H6ClNO2S2/c1-6-8-4-7(5-12)2-3-9(8)15-10(6)16(11,13)14/h2-4H,1H3
InChIKey
WPKYNNLMCXMKLE-UHFFFAOYSA-N
Compound name
5-cyano-3-methyl-1-benzothiophene-2-sulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.95285 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.96013 171.5
[M+Na]+ 293.94207 187.5
[M-H]- 269.94557 178.0
[M+NH4]+ 288.98667 191.4
[M+K]+ 309.91601 180.6
[M+H-H2O]+ 253.95011 162.0
[M+HCOO]- 315.95105 179.0
[M+CH3COO]- 329.96670 202.2
[M+Na-2H]- 291.92752 172.9
[M]+ 270.95230 174.3
[M]- 270.95340 174.3
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.