CID 14687462

2460750-70-1

Structural Information

Molecular Formula
C9H13NOS
SMILES
CC(=O)C1CCCCC1N=C=S
InChI
InChI=1S/C9H13NOS/c1-7(11)8-4-2-3-5-9(8)10-6-12/h8-9H,2-5H2,1H3
InChIKey
GYHLPYXAGONCMO-UHFFFAOYSA-N
Compound name
1-(2-isothiocyanatocyclohexyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.0718 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.079076 139.0
[M+Na]+ 206.061018 144.5
[M-H]- 182.064524 143.4
[M+NH4]+ 201.105623 159.6
[M+K]+ 222.034958 142.3
[M+H-H2O]+ 166.069060 133.1
[M+HCOO]- 228.070001 156.1
[M+CH3COO]- 242.085651 184.4
[M+Na-2H]- 204.046466 140.0
[M]+ 183.07125142 137.0
[M]- 183.07234858 137.0
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.