CID 61790869

4-(isothiocyanatomethyl)-1-methylpiperidine

Structural Information

Molecular Formula
C8H14N2S
SMILES
CN1CCC(CC1)CN=C=S
InChI
InChI=1S/C8H14N2S/c1-10-4-2-8(3-5-10)6-9-7-11/h8H,2-6H2,1H3
InChIKey
PQYUSMJAYCUFFR-UHFFFAOYSA-N
Compound name
4-(isothiocyanatomethyl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

170.08777 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.09505 136.1
[M+Na]+ 193.07699 142.2
[M-H]- 169.08049 139.1
[M+NH4]+ 188.12159 156.2
[M+K]+ 209.05093 139.9
[M+H-H2O]+ 153.08503 129.5
[M+HCOO]- 215.08597 152.9
[M+CH3COO]- 229.10162 182.0
[M+Na-2H]- 191.06244 138.6
[M]+ 170.08722 134.1
[M]- 170.08832 134.1
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.