CID 55280879

4-cyano-3-ethoxybenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H8ClNO3S
SMILES
CCOC1=C(C=CC(=C1)S(=O)(=O)Cl)C#N
InChI
InChI=1S/C9H8ClNO3S/c1-2-14-9-5-8(15(10,12)13)4-3-7(9)6-11/h3-5H,2H2,1H3
InChIKey
XIZRNNXWVXSAOI-UHFFFAOYSA-N
Compound name
4-cyano-3-ethoxybenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

244.99135 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.998626 154.7
[M+Na]+ 267.980568 167.2
[M-H]- 243.984074 159.5
[M+NH4]+ 263.025173 172.2
[M+K]+ 283.954508 163.1
[M+H-H2O]+ 227.988610 144.0
[M+HCOO]- 289.989551 166.1
[M+CH3COO]- 304.005201 198.8
[M+Na-2H]- 265.966016 158.0
[M]+ 244.99080142 156.0
[M]- 244.99189858 156.0
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