CID 11346416

865758-96-9

Structural Information

Molecular Formula
C13H10ClN3O2
SMILES
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)Cl
InChI
InChI=1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3
InChIKey
BVUJISIVAHYNLI-UHFFFAOYSA-N
Compound name
2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

275.04614 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.05342 157.8
[M+Na]+ 298.03536 171.7
[M-H]- 274.03886 161.2
[M+NH4]+ 293.07996 170.9
[M+K]+ 314.00930 165.1
[M+H-H2O]+ 258.04340 143.3
[M+HCOO]- 320.04434 172.4
[M+CH3COO]- 334.05999 208.2
[M+Na-2H]- 296.02081 161.5
[M]+ 275.04559 156.8
[M]- 275.04669 156.8
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