CID 135418892

132269-53-5

Structural Information

Molecular Formula
C11H8ClN5O
SMILES
C1=CC(=CC=C1CN2C3=C(C(=O)NC=N3)N=N2)Cl
InChI
InChI=1S/C11H8ClN5O/c12-8-3-1-7(2-4-8)5-17-10-9(15-16-17)11(18)14-6-13-10/h1-4,6H,5H2,(H,13,14,18)
InChIKey
MMKXSLFUSPXJDM-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

261.04175 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.049026 154.7
[M+Na]+ 284.030968 168.2
[M-H]- 260.034474 155.4
[M+NH4]+ 279.075573 167.7
[M+K]+ 300.004908 160.7
[M+H-H2O]+ 244.039010 144.7
[M+HCOO]- 306.039951 169.2
[M+CH3COO]- 320.055601 166.4
[M+Na-2H]- 282.016416 162.0
[M]+ 261.04120142 158.0
[M]- 261.04229858 158.0
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

No patent data available for this compound.