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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.05411	150.3
[M+Na]+	268.03605	168.1
[M+NH4]+	263.08065	158.5
[M+K]+	284.00999	161.5
[M-H]-	244.03955	152.8
[M+Na-2H]-	266.02150	160.4
[M]+	245.04628	153.9
[M]-	245.04738	153.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe