CID 40589

Etoperidone

Structural Information

Molecular Formula
C19H28ClN5O
SMILES
CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3
InChIKey
IZBNNCFOBMGTQX-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

30
References

5519
Patents

377.19824 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.20552 194.4
[M+Na]+ 400.18746 202.2
[M-H]- 376.19096 196.6
[M+NH4]+ 395.23206 202.1
[M+K]+ 416.16140 194.6
[M+H-H2O]+ 360.19550 181.7
[M+HCOO]- 422.19644 203.3
[M+CH3COO]- 436.21209 201.9
[M+Na-2H]- 398.17291 191.4
[M]+ 377.19769 195.8
[M]- 377.19879 195.8
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.