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]+ 184.07908 139.0
[M+Na]+ 206.06102 144.5
[M-H]- 182.06452 143.4
[M+NH4]+ 201.10562 159.6
[M+K]+ 222.03496 142.3
[M+H-H2O]+ 166.06906 133.1
[M+HCOO]- 228.07000 156.1
[M+CH3COO]- 242.08565 184.4
[M+Na-2H]- 204.04647 140.0
[M]+ 183.07125 137.0
[M]- 183.07235 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.