CID 64691461

4-(3-chlorobenzenesulfinyl)butanenitrile

Structural Information

Molecular Formula
C10H10ClNOS
SMILES
C1=CC(=CC(=C1)Cl)S(=O)CCCC#N
InChI
InChI=1S/C10H10ClNOS/c11-9-4-3-5-10(8-9)14(13)7-2-1-6-12/h3-5,8H,1-2,7H2
InChIKey
SJSCRXMZTYAICC-UHFFFAOYSA-N
Compound name
4-(3-chlorophenyl)sulfinylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.01717 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02445 150.0
[M+Na]+ 250.00639 161.2
[M-H]- 226.00989 154.2
[M+NH4]+ 245.05099 168.1
[M+K]+ 265.98033 156.0
[M+H-H2O]+ 210.01443 139.0
[M+HCOO]- 272.01537 161.2
[M+CH3COO]- 286.03102 198.0
[M+Na-2H]- 247.99184 152.0
[M]+ 227.01662 149.5
[M]- 227.01772 149.5
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.