CID 11107188

7-chloro-3-phenyl-3h-[1,2,3]triazolo[4,5-d]pyrimidine

Structural Information

Molecular Formula
C10H6ClN5
SMILES
C1=CC=C(C=C1)N2C3=C(C(=NC=N3)Cl)N=N2
InChI
InChI=1S/C10H6ClN5/c11-9-8-10(13-6-12-9)16(15-14-8)7-4-2-1-3-5-7/h1-6H
InChIKey
KVCGBXCBEHBNSH-UHFFFAOYSA-N
Compound name
7-chloro-3-phenyltriazolo[4,5-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

231.03117 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.038446 146.6
[M+Na]+ 254.020388 159.9
[M-H]- 230.023894 148.2
[M+NH4]+ 249.064993 161.3
[M+K]+ 269.994328 153.5
[M+H-H2O]+ 214.028430 136.1
[M+HCOO]- 276.029371 162.5
[M+CH3COO]- 290.045021 159.2
[M+Na-2H]- 252.005836 155.6
[M]+ 231.03062142 150.2
[M]- 231.03171858 150.2
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

patents stripe