CID 15957812

Schembl6087671

Structural Information

Molecular Formula
C21H21N5O3
SMILES
CCC1=C(N(C(=O)NC1=O)CN2C3=CC=CC=C3N=N2)OC4=CC(=CC(=C4)C)C
InChI
InChI=1S/C21H21N5O3/c1-4-16-19(27)22-21(28)25(12-26-18-8-6-5-7-17(18)23-24-26)20(16)29-15-10-13(2)9-14(3)11-15/h5-11H,4,12H2,1-3H3,(H,22,27,28)
InChIKey
OLAZQIPCBZWPQJ-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

391.16443 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.17171 197.6
[M+Na]+ 414.15365 210.3
[M-H]- 390.15715 202.4
[M+NH4]+ 409.19825 204.6
[M+K]+ 430.12759 201.9
[M+H-H2O]+ 374.16169 185.7
[M+HCOO]- 436.16263 214.7
[M+CH3COO]- 450.17828 207.0
[M+Na-2H]- 412.13910 199.1
[M]+ 391.16388 203.1
[M]- 391.16498 203.1
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