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

35
Patents

282.04968 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.056956 161.5
[M+Na]+ 305.038898 168.1
[M-H]- 281.042404 167.0
[M+NH4]+ 300.083503 176.6
[M+K]+ 321.012838 162.5
[M+H-H2O]+ 265.046940 153.9
[M+HCOO]- 327.047881 172.4
[M+CH3COO]- 341.063531 197.1
[M+Na-2H]- 303.024346 163.9
[M]+ 282.04913142 160.1
[M]- 282.05022858 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