CID 39870507

1-(chloromethyl)-4,7-dimethyl-4h,5h-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Structural Information

Molecular Formula
C12H11ClN4O
SMILES
CC1=CC2=C(C=C1)N3C(=NN=C3N(C2=O)C)CCl
InChI
InChI=1S/C12H11ClN4O/c1-7-3-4-9-8(5-7)11(18)16(2)12-15-14-10(6-13)17(9)12/h3-5H,6H2,1-2H3
InChIKey
UNYWTFLMCPXNEI-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4,7-dimethyl-[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 157.4
[M+Na]+ 285.05135 172.8
[M-H]- 261.05485 158.9
[M+NH4]+ 280.09595 174.5
[M+K]+ 301.02529 166.1
[M+H-H2O]+ 245.05939 149.1
[M+HCOO]- 307.06033 172.9
[M+CH3COO]- 321.07598 170.5
[M+Na-2H]- 283.03680 163.6
[M]+ 262.06158 164.5
[M]- 262.06268 164.5
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.