CID 6993632

Cyclohexanecarbonyl isothiocyanate

Structural Information

Molecular Formula
C8H11NOS
SMILES
C1CCC(CC1)C(=O)N=C=S
InChI
InChI=1S/C8H11NOS/c10-8(9-6-11)7-4-2-1-3-5-7/h7H,1-5H2
InChIKey
WSAOMDFBTKKMJA-UHFFFAOYSA-N
Compound name
cyclohexanecarbonyl isothiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

169.05614 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.06342 135.5
[M+Na]+ 192.04536 140.6
[M-H]- 168.04886 139.7
[M+NH4]+ 187.08996 156.5
[M+K]+ 208.01930 138.7
[M+H-H2O]+ 152.05340 129.5
[M+HCOO]- 214.05434 152.9
[M+CH3COO]- 228.06999 179.5
[M+Na-2H]- 190.03081 137.6
[M]+ 169.05559 132.6
[M]- 169.05669 132.6
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