CID 19869523

4-(2-chloroethanesulfonyl)benzonitrile

Structural Information

Molecular Formula
C9H8ClNO2S
SMILES
C1=CC(=CC=C1C#N)S(=O)(=O)CCCl
InChI
InChI=1S/C9H8ClNO2S/c10-5-6-14(12,13)9-3-1-8(7-11)2-4-9/h1-4H,5-6H2
InChIKey
ZDLOJWNTNFPUJU-UHFFFAOYSA-N
Compound name
4-(2-chloroethylsulfonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

228.99643 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00371 153.1
[M+Na]+ 251.98565 165.2
[M-H]- 227.98915 157.7
[M+NH4]+ 247.03025 171.1
[M+K]+ 267.95959 160.3
[M+H-H2O]+ 211.99369 142.3
[M+HCOO]- 273.99463 164.3
[M+CH3COO]- 288.01028 195.9
[M+Na-2H]- 249.97110 156.8
[M]+ 228.99588 152.9
[M]- 228.99698 152.9
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