CID 12597307

21410-06-0

Structural Information

Molecular Formula
C11H8ClN5
SMILES
C1=CC=C(C=C1)CN2C3=C(C(=NC=N3)Cl)N=N2
InChI
InChI=1S/C11H8ClN5/c12-10-9-11(14-7-13-10)17(16-15-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey
KVYUVZPCMWVWAU-UHFFFAOYSA-N
Compound name
3-benzyl-7-chlorotriazolo[4,5-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

245.04683 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.05411 151.1
[M+Na]+ 268.03605 163.9
[M-H]- 244.03955 152.5
[M+NH4]+ 263.08065 165.2
[M+K]+ 284.00999 157.3
[M+H-H2O]+ 228.04409 140.4
[M+HCOO]- 290.04503 166.6
[M+CH3COO]- 304.06068 163.2
[M+Na-2H]- 266.02150 159.5
[M]+ 245.04628 155.0
[M]- 245.04738 155.0
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

patents stripe