CID 23815

1-(4-isothiocyanatophenylsulfonyl)piperidine

Structural Information

Molecular Formula
C12H14N2O2S2
SMILES
C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C12H14N2O2S2/c15-18(16,14-8-2-1-3-9-14)12-6-4-11(5-7-12)13-10-17/h4-7H,1-3,8-9H2
InChIKey
PMPSZAXEUCIVDC-UHFFFAOYSA-N
Compound name
1-(4-isothiocyanatophenyl)sulfonylpiperidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

38
Patents

282.04968 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.05696 161.5
[M+Na]+ 305.03890 168.1
[M-H]- 281.04240 167.0
[M+NH4]+ 300.08350 176.6
[M+K]+ 321.01284 162.5
[M+H-H2O]+ 265.04694 153.9
[M+HCOO]- 327.04788 172.4
[M+CH3COO]- 341.06353 197.1
[M+Na-2H]- 303.02435 163.9
[M]+ 282.04913 160.1
[M]- 282.05023 160.1
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

patents stripe