CID 827134

1-(2-(2-hydroxymethylphenylthio)benzoyl)-4-methylpiperazine hydrogen maleate

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CN1CCN(CC1)C(=O)C2=CC=CC=C2SC3=CC=CC=C3CO
InChI
InChI=1S/C19H22N2O2S/c1-20-10-12-21(13-11-20)19(23)16-7-3-5-9-18(16)24-17-8-4-2-6-15(17)14-22/h2-9,22H,10-14H2,1H3
InChIKey
FEHQENHYNXKHON-UHFFFAOYSA-N
Compound name
[2-[2-(hydroxymethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.1402 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14748 180.6
[M+Na]+ 365.12942 185.8
[M-H]- 341.13292 185.4
[M+NH4]+ 360.17402 190.7
[M+K]+ 381.10336 179.6
[M+H-H2O]+ 325.13746 170.9
[M+HCOO]- 387.13840 190.9
[M+CH3COO]- 401.15405 188.9
[M+Na-2H]- 363.11487 179.4
[M]+ 342.13965 178.5
[M]- 342.14075 178.5
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

patents stripe