CID 6482474

Schembl27600377

Structural Information

Molecular Formula
C12H9N5O
SMILES
C1=CN=C(N=C1)NC(=O)NC2=CC=C(C=C2)C#N
InChI
InChI=1S/C12H9N5O/c13-8-9-2-4-10(5-3-9)16-12(18)17-11-14-6-1-7-15-11/h1-7H,(H2,14,15,16,17,18)
InChIKey
HKJSWFUFKYMSQG-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-pyrimidin-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

239.0807 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08798 155.6
[M+Na]+ 262.06992 163.7
[M-H]- 238.07342 157.7
[M+NH4]+ 257.11452 167.4
[M+K]+ 278.04386 159.3
[M+H-H2O]+ 222.07796 139.3
[M+HCOO]- 284.07890 175.0
[M+CH3COO]- 298.09455 205.3
[M+Na-2H]- 260.05537 162.4
[M]+ 239.08015 148.2
[M]- 239.08125 148.2
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