CID 15718760

4-isothiocyanato-1-methylpiperidine

Structural Information

Molecular Formula
C7H12N2S
SMILES
CN1CCC(CC1)N=C=S
InChI
InChI=1S/C7H12N2S/c1-9-4-2-7(3-5-9)8-6-10/h7H,2-5H2,1H3
InChIKey
AQZKLVVGTLCSOS-UHFFFAOYSA-N
Compound name
4-isothiocyanato-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

156.07211 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.07939 131.8
[M+Na]+ 179.06133 138.3
[M-H]- 155.06483 135.0
[M+NH4]+ 174.10593 152.4
[M+K]+ 195.03527 136.3
[M+H-H2O]+ 139.06937 125.3
[M+HCOO]- 201.07031 148.9
[M+CH3COO]- 215.08596 179.0
[M+Na-2H]- 177.04678 134.8
[M]+ 156.07156 129.4
[M]- 156.07266 129.4
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

patents stripe