CID 3074905

168152-68-9

Structural Information

Molecular Formula
C21H18N8
SMILES
CC1=C(C(=NC2=NC=NN12)C)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
InChI
InChI=1S/C21H18N8/c1-13-19(14(2)29-21(24-13)22-12-23-29)11-15-7-9-16(10-8-15)17-5-3-4-6-18(17)20-25-27-28-26-20/h3-10,12H,11H2,1-2H3,(H,25,26,27,28)
InChIKey
YYMQTHMUNAMZFE-UHFFFAOYSA-N
Compound name
5,7-dimethyl-6-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

382.16544 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.17272 193.8
[M+Na]+ 405.15466 205.9
[M-H]- 381.15816 198.1
[M+NH4]+ 400.19926 198.3
[M+K]+ 421.12860 195.4
[M+H-H2O]+ 365.16270 180.4
[M+HCOO]- 427.16364 208.0
[M+CH3COO]- 441.17929 201.9
[M+Na-2H]- 403.14011 195.2
[M]+ 382.16489 195.7
[M]- 382.16599 195.7
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