CID 51062758

9013-20-1

Structural Information

Molecular Formula
C14H17ClNO2S
SMILES
C1CC[N+](=C(C2=CC(=CC=C2)Cl)SCC(=O)O)CC1
InChI
InChI=1S/C14H16ClNO2S/c15-12-6-4-5-11(9-12)14(19-10-13(17)18)16-7-2-1-3-8-16/h4-6,9H,1-3,7-8,10H2/p+1
InChIKey
SGNJNLBTFFRRNN-UHFFFAOYSA-O
Compound name
2-[(3-chlorophenyl)-piperidin-1-ium-1-ylidenemethyl]sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4826
References

0
Patents

298.06686 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.07414 165.0
[M+Na]+ 321.05608 169.4
[M-H]- 297.05958 168.1
[M+NH4]+ 316.10068 178.7
[M+K]+ 337.03002 158.3
[M+H-H2O]+ 281.06412 161.2
[M+HCOO]- 343.06506 171.2
[M+CH3COO]- 357.08071 187.5
[M+Na-2H]- 319.04153 165.9
[M]+ 298.06631 161.8
[M]- 298.06741 161.8
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.