CID 5276668

Chembl189268

Structural Information

Molecular Formula
C15H15N3O2
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)CCC#N
InChI
InChI=1S/C15H15N3O2/c1-11-9-18(15(20)17-14(11)19)10-13-6-4-12(5-7-13)3-2-8-16/h4-7,9H,2-3,10H2,1H3,(H,17,19,20)
InChIKey
RJGDAEZGHFNQQE-UHFFFAOYSA-N
Compound name
3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

269.11642 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.12370 161.9
[M+Na]+ 292.10564 173.0
[M-H]- 268.10914 163.6
[M+NH4]+ 287.15024 173.4
[M+K]+ 308.07958 166.7
[M+H-H2O]+ 252.11368 146.5
[M+HCOO]- 314.11462 178.6
[M+CH3COO]- 328.13027 207.0
[M+Na-2H]- 290.09109 165.2
[M]+ 269.11587 157.6
[M]- 269.11697 157.6
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