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

3
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

literature stripe

Patent stripe

patents stripe