CID 15957814

Schembl6086777

Structural Information

Molecular Formula
C22H21N5O3
SMILES
CCC1=C(N(C(=O)NC1=O)CN2C3=CC=CC=C3N=N2)C(=O)C4=CC(=CC(=C4)C)C
InChI
InChI=1S/C22H21N5O3/c1-4-16-19(20(28)15-10-13(2)9-14(3)11-15)26(22(30)23-21(16)29)12-27-18-8-6-5-7-17(18)24-25-27/h5-11H,4,12H2,1-3H3,(H,23,29,30)
InChIKey
VYMGCLPFDSILBW-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylbenzoyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

403.16443 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17171 200.3
[M+Na]+ 426.15365 212.4
[M-H]- 402.15715 205.1
[M+NH4]+ 421.19825 206.6
[M+K]+ 442.12759 203.9
[M+H-H2O]+ 386.16169 188.6
[M+HCOO]- 448.16263 216.3
[M+CH3COO]- 462.17828 209.3
[M+Na-2H]- 424.13910 200.4
[M]+ 403.16388 205.0
[M]- 403.16498 205.0
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