CID 5276667

Chembl364444

Structural Information

Molecular Formula
C15H13N3O2
SMILES
CC1=CN(C(=O)NC1=O)CC2=CC=C(C=C2)/C=C/C#N
InChI
InChI=1S/C15H13N3O2/c1-11-9-18(15(20)17-14(11)19)10-13-6-4-12(5-7-13)3-2-8-16/h2-7,9H,10H2,1H3,(H,17,19,20)/b3-2+
InChIKey
SMSDTFOYVBQUNY-NSCUHMNNSA-N
Compound name
(E)-3-[4-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.10077 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10805 162.4
[M+Na]+ 290.08999 173.9
[M-H]- 266.09349 164.2
[M+NH4]+ 285.13459 174.0
[M+K]+ 306.06393 167.0
[M+H-H2O]+ 250.09803 147.1
[M+HCOO]- 312.09897 179.3
[M+CH3COO]- 326.11462 205.7
[M+Na-2H]- 288.07544 165.6
[M]+ 267.10022 157.4
[M]- 267.10132 157.4
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

No patent data available for this compound.