CID 55279253

1261873-96-4

Structural Information

Molecular Formula
C8H6ClNO3S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)Cl)C#N
InChI
InChI=1S/C8H6ClNO3S/c1-13-8-3-2-7(14(9,11)12)4-6(8)5-10/h2-4H,1H3
InChIKey
OWODRNNKFCAJHP-UHFFFAOYSA-N
Compound name
3-cyano-4-methoxybenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

230.9757 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.98298 150.8
[M+Na]+ 253.96492 163.7
[M-H]- 229.96842 155.8
[M+NH4]+ 249.00952 168.8
[M+K]+ 269.93886 159.8
[M+H-H2O]+ 213.97296 140.2
[M+HCOO]- 275.97390 162.5
[M+CH3COO]- 289.98955 196.1
[M+Na-2H]- 251.95037 154.5
[M]+ 230.97515 151.8
[M]- 230.97625 151.8
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