CID 20234063

Schembl10908316

Structural Information

Molecular Formula
C19H28ClN5O2
SMILES
CCN1C(=NN(C1=O)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl)C(C)O
InChI
InChI=1S/C19H28ClN5O2/c1-3-24-18(15(2)26)21-25(19(24)27)9-5-8-22-10-12-23(13-11-22)17-7-4-6-16(20)14-17/h4,6-7,14-15,26H,3,5,8-13H2,1-2H3
InChIKey
WLVZLZINXQKTMZ-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-ethyl-5-(1-hydroxyethyl)-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

393.19315 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20043 196.0
[M+Na]+ 416.18237 202.8
[M-H]- 392.18587 197.3
[M+NH4]+ 411.22697 202.3
[M+K]+ 432.15631 195.7
[M+H-H2O]+ 376.19041 184.0
[M+HCOO]- 438.19135 202.8
[M+CH3COO]- 452.20700 218.6
[M+Na-2H]- 414.16782 192.0
[M]+ 393.19260 196.6
[M]- 393.19370 196.6
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.