CID 62719425

1342994-82-4

Structural Information

Molecular Formula
C12H19NOS
SMILES
CC(C)(C)C1CCC(CC1)C(=O)N=C=S
InChI
InChI=1S/C12H19NOS/c1-12(2,3)10-6-4-9(5-7-10)11(14)13-8-15/h9-10H,4-7H2,1-3H3
InChIKey
CEWCRUHEUSMBGF-UHFFFAOYSA-N
Compound name
4-tert-butylcyclohexane-1-carbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.11873 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.12601 152.5
[M+Na]+ 248.10795 157.3
[M-H]- 224.11145 156.6
[M+NH4]+ 243.15255 171.7
[M+K]+ 264.08189 154.8
[M+H-H2O]+ 208.11599 146.7
[M+HCOO]- 270.11693 167.1
[M+CH3COO]- 284.13258 192.4
[M+Na-2H]- 246.09340 152.9
[M]+ 225.11818 150.9
[M]- 225.11928 150.9
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

No patent data available for this compound.