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
2
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]+ 394.200426 197.6
[M+Na]+ 416.182368 205.7
[M-H]- 392.185874 199.1
[M+NH4]+ 411.226973 204.3
[M+K]+ 432.156308 198.0
[M+H-H2O]+ 376.190410 185.7
[M+HCOO]- 438.191351 205.3
[M+CH3COO]- 452.207001 219.0
[M+Na-2H]- 414.167816 193.7
[M]+ 393.19260142 199.1
[M]- 393.19369858 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.