CID 91036

23904-98-5

Structural Information

Molecular Formula
C22H29ClN2OS
SMILES
CC(CN1CCN(CC1)CCSC(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C22H29ClN2OS/c1-18(26)17-25-13-11-24(12-14-25)15-16-27-22(19-5-3-2-4-6-19)20-7-9-21(23)10-8-20/h2-10,18,22,26H,11-17H2,1H3
InChIKey
SVWIIGKSWZAYLY-UHFFFAOYSA-N
Compound name
1-[4-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1689 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.17618 193.8
[M+Na]+ 427.15812 196.8
[M-H]- 403.16162 197.5
[M+NH4]+ 422.20272 202.0
[M+K]+ 443.13206 189.2
[M+H-H2O]+ 387.16616 184.1
[M+HCOO]- 449.16710 197.2
[M+CH3COO]- 463.18275 200.2
[M+Na-2H]- 425.14357 190.6
[M]+ 404.16835 193.3
[M]- 404.16945 193.3
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.