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 155.9
[M+Na]+ 285.05135 173.5
[M+NH4]+ 280.09595 164.1
[M+K]+ 301.02529 167.1
[M-H]- 261.05485 157.1
[M+Na-2H]- 283.03680 162.1
[M]+ 262.06158 159.2
[M]- 262.06268 159.2
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.