CID 11806546

1-benzyl-4-isothiocyanatopiperidine

Structural Information

Molecular Formula
C13H16N2S
SMILES
C1CN(CCC1N=C=S)CC2=CC=CC=C2
InChI
InChI=1S/C13H16N2S/c16-11-14-13-6-8-15(9-7-13)10-12-4-2-1-3-5-12/h1-5,13H,6-10H2
InChIKey
JFOUWVXAAZNJDB-UHFFFAOYSA-N
Compound name
1-benzyl-4-isothiocyanatopiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

232.10342 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11070 151.4
[M+Na]+ 255.09264 157.0
[M-H]- 231.09614 157.2
[M+NH4]+ 250.13724 168.6
[M+K]+ 271.06658 152.5
[M+H-H2O]+ 215.10068 143.2
[M+HCOO]- 277.10162 168.4
[M+CH3COO]- 291.11727 192.6
[M+Na-2H]- 253.07809 154.2
[M]+ 232.10287 148.7
[M]- 232.10397 148.7
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