CID 121458

2-chloro-3-(phenylsulfonyl)propanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

228.99643 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.00371 154.3
[M+Na]+ 251.98565 165.4
[M-H]- 227.98915 158.6
[M+NH4]+ 247.03025 171.9
[M+K]+ 267.95959 160.8
[M+H-H2O]+ 211.99369 143.3
[M+HCOO]- 273.99463 164.6
[M+CH3COO]- 288.01028 195.6
[M+Na-2H]- 249.97110 157.5
[M]+ 228.99588 153.1
[M]- 228.99698 153.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe