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]+ 226.126006 152.5
[M+Na]+ 248.107948 157.3
[M-H]- 224.111454 156.6
[M+NH4]+ 243.152553 171.7
[M+K]+ 264.081888 154.8
[M+H-H2O]+ 208.115990 146.7
[M+HCOO]- 270.116931 167.1
[M+CH3COO]- 284.132581 192.4
[M+Na-2H]- 246.093396 152.9
[M]+ 225.11818142 150.9
[M]- 225.11927858 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.