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

29
References

5224
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

literature stripe

Patent stripe

patents stripe