CID 154699787

Ns00117520

Structural Information

Molecular Formula
C19H28ClN5O2
SMILES
CCC1=NN(C(=O)N1CC)CCCN2CCN(CC2)C3=CC(=C(C=C3)O)Cl
InChI
InChI=1S/C19H28ClN5O2/c1-3-18-21-25(19(27)24(18)4-2)9-5-8-22-10-12-23(13-11-22)15-6-7-17(26)16(20)14-15/h6-7,14,26H,3-5,8-13H2,1-2H3
InChIKey
MFCWBBRTSPFCHK-UHFFFAOYSA-N
Compound name
2-[3-[4-(3-chloro-4-hydroxyphenyl)piperazin-1-yl]propyl]-4,5-diethyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.19315 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20043 197.6
[M+Na]+ 416.18237 205.7
[M-H]- 392.18587 199.1
[M+NH4]+ 411.22697 204.3
[M+K]+ 432.15631 198.0
[M+H-H2O]+ 376.19041 185.7
[M+HCOO]- 438.19135 205.3
[M+CH3COO]- 452.20700 219.0
[M+Na-2H]- 414.16782 193.7
[M]+ 393.19260 199.1
[M]- 393.19370 199.1
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

No patent data available for this compound.