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]+ 233.110696 151.4
[M+Na]+ 255.092638 157.0
[M-H]- 231.096144 157.2
[M+NH4]+ 250.137243 168.6
[M+K]+ 271.066578 152.5
[M+H-H2O]+ 215.100680 143.2
[M+HCOO]- 277.101621 168.4
[M+CH3COO]- 291.117271 192.6
[M+Na-2H]- 253.078086 154.2
[M]+ 232.10287142 148.7
[M]- 232.10396858 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