CID 3088330

1-piperazineethanol, 4-(1-imino-2-(2-(phenylthio)phenyl)ethyl)-, (z)-2-butenedioate (salt), hydrate (1:2:1)

Structural Information

Molecular Formula
C20H25N3OS
SMILES
C1CN(CCN1CCO)C(=N)CC2=CC=CC=C2SC3=CC=CC=C3
InChI
InChI=1S/C20H25N3OS/c21-20(23-12-10-22(11-13-23)14-15-24)16-17-6-4-5-9-19(17)25-18-7-2-1-3-8-18/h1-9,21,24H,10-16H2
InChIKey
BUEFCTPGBZXIRF-UHFFFAOYSA-N
Compound name
2-[4-[2-(2-phenylsulfanylphenyl)ethanimidoyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.17184 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.17912 183.6
[M+Na]+ 378.16106 186.8
[M-H]- 354.16456 187.7
[M+NH4]+ 373.20566 192.6
[M+K]+ 394.13500 179.6
[M+H-H2O]+ 338.16910 173.4
[M+HCOO]- 400.17004 194.4
[M+CH3COO]- 414.18569 190.8
[M+Na-2H]- 376.14651 183.5
[M]+ 355.17129 179.4
[M]- 355.17239 179.4
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.