CID 827365

Benzenemethanol, 2-((2-((4-methyl-1-piperazinyl)methyl)phenyl)thio)-, dihydrochloride

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CN1CCN(CC1)CC2=CC=CC=C2SC3=CC=CC=C3CO
InChI
InChI=1S/C19H24N2OS/c1-20-10-12-21(13-11-20)14-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)15-22/h2-9,22H,10-15H2,1H3
InChIKey
IOBUBGZFDSJNCD-UHFFFAOYSA-N
Compound name
[2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16095 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16823 177.6
[M+Na]+ 351.15017 183.1
[M-H]- 327.15367 182.3
[M+NH4]+ 346.19477 188.5
[M+K]+ 367.12411 176.3
[M+H-H2O]+ 311.15821 167.8
[M+HCOO]- 373.15915 188.6
[M+CH3COO]- 387.17480 186.2
[M+Na-2H]- 349.13562 177.3
[M]+ 328.16040 175.5
[M]- 328.16150 175.5
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