CID 16460041

86662-61-5

Structural Information

Molecular Formula
C12H11ClN4O
SMILES
CCN1C(=O)C2=CC=CC=C2N3C1=NN=C3CCl
InChI
InChI=1S/C12H11ClN4O/c1-2-16-11(18)8-5-3-4-6-9(8)17-10(7-13)14-15-12(16)17/h3-6H,2,7H2,1H3
InChIKey
NZZGIXHVHWTYRY-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.06213 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06941 156.8
[M+Na]+ 285.05135 171.2
[M-H]- 261.05485 157.9
[M+NH4]+ 280.09595 173.5
[M+K]+ 301.02529 164.6
[M+H-H2O]+ 245.05939 148.1
[M+HCOO]- 307.06033 172.3
[M+CH3COO]- 321.07598 169.5
[M+Na-2H]- 283.03680 163.7
[M]+ 262.06158 163.5
[M]- 262.06268 163.5
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

No patent data available for this compound.