CID 3022900

93918-83-3

Structural Information

Molecular Formula
C12H23NS
SMILES
CCCCC(CC)CSCC(C)C#N
InChI
InChI=1S/C12H23NS/c1-4-6-7-12(5-2)10-14-9-11(3)8-13/h11-12H,4-7,9-10H2,1-3H3
InChIKey
NERWRCYSTSIMEW-UHFFFAOYSA-N
Compound name
3-(2-ethylhexylsulfanyl)-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.15512 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.162396 151.7
[M+Na]+ 236.144338 158.4
[M-H]- 212.147844 152.6
[M+NH4]+ 231.188943 169.6
[M+K]+ 252.118278 156.9
[M+H-H2O]+ 196.152380 139.9
[M+HCOO]- 258.153321 163.6
[M+CH3COO]- 272.168971 203.2
[M+Na-2H]- 234.129786 150.8
[M]+ 213.15457142 151.0
[M]- 213.15566858 151.0
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

No patent data available for this compound.