CID 4445081

106461-41-0

Structural Information

Molecular Formula
C22H27N5O2
SMILES
CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O
InChI
InChI=1S/C22H27N5O2/c1-3-17(2)27-22(29)26(16-23-27)20-6-4-18(5-7-20)24-12-14-25(15-13-24)19-8-10-21(28)11-9-19/h4-11,16-17,28H,3,12-15H2,1-2H3
InChIKey
FFAQILVGBAELHN-UHFFFAOYSA-N
Compound name
2-butan-2-yl-4-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

62
Patents

393.21646 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.22374 198.0
[M+Na]+ 416.20568 204.1
[M-H]- 392.20918 202.8
[M+NH4]+ 411.25028 202.7
[M+K]+ 432.17962 196.8
[M+H-H2O]+ 376.21372 184.8
[M+HCOO]- 438.21466 209.6
[M+CH3COO]- 452.23031 204.8
[M+Na-2H]- 414.19113 195.2
[M]+ 393.21591 195.0
[M]- 393.21701 195.0
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