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

12
Patents

260.04648 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.053756 154.6
[M+Na]+ 283.035698 167.7
[M-H]- 259.039204 156.5
[M+NH4]+ 278.080303 169.1
[M+K]+ 299.009638 160.2
[M+H-H2O]+ 243.043740 145.3
[M+HCOO]- 305.044681 170.2
[M+CH3COO]- 319.060331 166.8
[M+Na-2H]- 281.021146 161.5
[M]+ 260.04593142 157.9
[M]- 260.04702858 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