CID 3039266

Carbanilic acid, thio-, o-(3-piperidino-1-p-tolylpropyl) ester, hydrochloride

Structural Information

Molecular Formula
C22H28N2OS
SMILES
CC1=CC=C(C=C1)C(CCN2CCCCC2)C3=CC=CC=C3NC(=O)S
InChI
InChI=1S/C22H28N2OS/c1-17-9-11-18(12-10-17)19(13-16-24-14-5-2-6-15-24)20-7-3-4-8-21(20)23-22(25)26/h3-4,7-12,19H,2,5-6,13-16H2,1H3,(H2,23,25,26)
InChIKey
WXCAQKJSMFRCBR-UHFFFAOYSA-N
Compound name
[2-[1-(4-methylphenyl)-3-piperidin-1-ylpropyl]phenyl]carbamothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.19223 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.19951 188.8
[M+Na]+ 391.18145 191.1
[M-H]- 367.18495 195.4
[M+NH4]+ 386.22605 199.2
[M+K]+ 407.15539 185.2
[M+H-H2O]+ 351.18949 178.8
[M+HCOO]- 413.19043 200.6
[M+CH3COO]- 427.20608 218.4
[M+Na-2H]- 389.16690 186.9
[M]+ 368.19168 186.0
[M]- 368.19278 186.0
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.