CID 27901

Thenalidine

Structural Information

Molecular Formula
C17H22N2S
SMILES
CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3
InChI
InChI=1S/C17H22N2S/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15/h2-8,13,16H,9-12,14H2,1H3
InChIKey
KLOHYVOVXOUKQI-UHFFFAOYSA-N
Compound name
1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

27
References

1502
Patents

286.15036 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.15764 166.8
[M+Na]+ 309.13958 171.4
[M-H]- 285.14308 175.7
[M+NH4]+ 304.18418 183.4
[M+K]+ 325.11352 167.3
[M+H-H2O]+ 269.14762 157.9
[M+HCOO]- 331.14856 183.5
[M+CH3COO]- 345.16421 177.6
[M+Na-2H]- 307.12503 166.4
[M]+ 286.14981 164.9
[M]- 286.15091 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe