CID 51059939

4-((4-chloro-2-nitrophenyl)thio)piperidine hydrochloride

Structural Information

Molecular Formula
C11H13ClN2O2S
SMILES
C1CNCCC1SC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C11H13ClN2O2S/c12-8-1-2-11(10(7-8)14(15)16)17-9-3-5-13-6-4-9/h1-2,7,9,13H,3-6H2
InChIKey
QBKBZUDYLOTZLF-UHFFFAOYSA-N
Compound name
4-(4-chloro-2-nitrophenyl)sulfanylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.03864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04592 155.7
[M+Na]+ 295.02786 160.6
[M-H]- 271.03136 158.8
[M+NH4]+ 290.07246 170.1
[M+K]+ 311.00180 151.0
[M+H-H2O]+ 255.03590 153.8
[M+HCOO]- 317.03684 165.3
[M+CH3COO]- 331.05249 185.2
[M+Na-2H]- 293.01331 158.5
[M]+ 272.03809 151.5
[M]- 272.03919 151.5
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.