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

13
Patents

231.03117 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.03845 146.6
[M+Na]+ 254.02039 159.9
[M-H]- 230.02389 148.2
[M+NH4]+ 249.06499 161.3
[M+K]+ 269.99433 153.5
[M+H-H2O]+ 214.02843 136.1
[M+HCOO]- 276.02937 162.5
[M+CH3COO]- 290.04502 159.2
[M+Na-2H]- 252.00584 155.6
[M]+ 231.03062 150.2
[M]- 231.03172 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