CID 135434878

Chembl158426

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CC1=CC=C(C=C1)C2=C(C(=O)NC(=N2)NCCO)C#N
InChI
InChI=1S/C14H14N4O2/c1-9-2-4-10(5-3-9)12-11(8-15)13(20)18-14(17-12)16-6-7-19/h2-5,19H,6-7H2,1H3,(H2,16,17,18,20)
InChIKey
AJTXJWLWQLLPSN-UHFFFAOYSA-N
Compound name
2-(2-hydroxyethylamino)-4-(4-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

270.11166 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11894 163.7
[M+Na]+ 293.10088 173.6
[M-H]- 269.10438 164.2
[M+NH4]+ 288.14548 174.2
[M+K]+ 309.07482 167.7
[M+H-H2O]+ 253.10892 148.4
[M+HCOO]- 315.10986 180.1
[M+CH3COO]- 329.12551 207.5
[M+Na-2H]- 291.08633 167.4
[M]+ 270.11111 157.4
[M]- 270.11221 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.