CID 11834790

1-(2-(4-chloro-2-(1-hydroxyethyl)phenylthio)benzoyl)-4-methylpiperazine hydrogen maleate

Structural Information

Molecular Formula
C20H23ClN2O2S
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC=CC=C2C(=O)N3CCN(CC3)C)O
InChI
InChI=1S/C20H23ClN2O2S/c1-14(24)17-13-15(21)7-8-19(17)26-18-6-4-3-5-16(18)20(25)23-11-9-22(2)10-12-23/h3-8,13-14,24H,9-12H2,1-2H3
InChIKey
XHCDZVYXZIGXKH-UHFFFAOYSA-N
Compound name
[2-[4-chloro-2-(1-hydroxyethyl)phenyl]sulfanylphenyl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.11688 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.12416 188.8
[M+Na]+ 413.10610 194.6
[M-H]- 389.10960 193.8
[M+NH4]+ 408.15070 198.0
[M+K]+ 429.08004 187.6
[M+H-H2O]+ 373.11414 180.0
[M+HCOO]- 435.11508 193.2
[M+CH3COO]- 449.13073 196.6
[M+Na-2H]- 411.09155 185.3
[M]+ 390.11633 189.2
[M]- 390.11743 189.2
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