CID 15957723

Schembl6087771

Structural Information

Molecular Formula
C22H21N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=CC=C2C#N)OC3=CC(=CC(=C3)C)C
InChI
InChI=1S/C22H21N3O3/c1-4-19-20(26)24-22(27)25(13-17-8-6-5-7-16(17)12-23)21(19)28-18-10-14(2)9-15(3)11-18/h5-11H,4,13H2,1-3H3,(H,24,26,27)
InChIKey
VCIGSGVURKLPQP-UHFFFAOYSA-N
Compound name
2-[[6-(3,5-dimethylphenoxy)-5-ethyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

375.1583 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16558 192.8
[M+Na]+ 398.14752 204.5
[M-H]- 374.15102 197.1
[M+NH4]+ 393.19212 200.3
[M+K]+ 414.12146 196.4
[M+H-H2O]+ 358.15556 175.6
[M+HCOO]- 420.15650 208.3
[M+CH3COO]- 434.17215 227.5
[M+Na-2H]- 396.13297 192.5
[M]+ 375.15775 190.3
[M]- 375.15885 190.3
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