CID 2560531

1-(chloromethyl)-4-methyl-4h,5h-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Structural Information

Molecular Formula
C11H9ClN4O
SMILES
CN1C(=O)C2=CC=CC=C2N3C1=NN=C3CCl
InChI
InChI=1S/C11H9ClN4O/c1-15-10(17)7-4-2-3-5-8(7)16-9(6-12)13-14-11(15)16/h2-5H,6H2,1H3
InChIKey
HCHVBXJEWGACEA-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3
Patents

248.0465 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05378 152.2
[M+Na]+ 271.03572 167.1
[M-H]- 247.03922 153.4
[M+NH4]+ 266.08032 169.5
[M+K]+ 287.00966 160.7
[M+H-H2O]+ 231.04376 143.7
[M+HCOO]- 293.04470 168.0
[M+CH3COO]- 307.06035 165.3
[M+Na-2H]- 269.02117 159.7
[M]+ 248.04595 158.5
[M]- 248.04705 158.5
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