CID 58447996

1227417-79-9

Structural Information

Molecular Formula
C12H9ClN4O
SMILES
C1=CC=C(C=C1)C2=NC3=NC(=CC(=O)N3N2)CCl
InChI
InChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15,16)
InChIKey
WZIPDUUXDBOGQV-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

260.04648 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05376 154.6
[M+Na]+ 283.03570 167.7
[M-H]- 259.03920 156.5
[M+NH4]+ 278.08030 169.1
[M+K]+ 299.00964 160.2
[M+H-H2O]+ 243.04374 145.3
[M+HCOO]- 305.04468 170.2
[M+CH3COO]- 319.06033 166.8
[M+Na-2H]- 281.02115 161.5
[M]+ 260.04593 157.9
[M]- 260.04703 157.9
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

patents stripe