CID 15957815

Schembl6086080

Structural Information

Molecular Formula
C23H23N5O3
SMILES
CC1=CC(=CC(=C1)C(=O)C2=C(C(=O)NC(=O)N2CN3C4=CC=CC=C4N=N3)C(C)C)C
InChI
InChI=1S/C23H23N5O3/c1-13(2)19-20(21(29)16-10-14(3)9-15(4)11-16)27(23(31)24-22(19)30)12-28-18-8-6-5-7-17(18)25-26-28/h5-11,13H,12H2,1-4H3,(H,24,30,31)
InChIKey
TXJJYEYHHRUCEI-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

417.18008 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.18736 203.5
[M+Na]+ 440.16930 214.8
[M-H]- 416.17280 208.3
[M+NH4]+ 435.21390 209.1
[M+K]+ 456.14324 206.7
[M+H-H2O]+ 400.17734 191.9
[M+HCOO]- 462.17828 218.2
[M+CH3COO]- 476.19393 212.0
[M+Na-2H]- 438.15475 202.3
[M]+ 417.17953 208.0
[M]- 417.18063 208.0
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

patents stripe