CID 402917

7-(4-chlorophenyl)-5-(thiophen-2-yl)-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine

Structural Information

Molecular Formula
C15H11ClN4S
SMILES
C1=CSC(=C1)C2=CC(N3C(=NC=N3)N2)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C15H11ClN4S/c16-11-5-3-10(4-6-11)13-8-12(14-2-1-7-21-14)19-15-17-9-18-20(13)15/h1-9,13H,(H,17,18,19)
InChIKey
HMJBJENBLPCCGC-UHFFFAOYSA-N
Compound name
7-(4-chlorophenyl)-5-thiophen-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

314.0393 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04658 168.3
[M+Na]+ 337.02852 181.4
[M-H]- 313.03202 174.2
[M+NH4]+ 332.07312 183.3
[M+K]+ 353.00246 173.4
[M+H-H2O]+ 297.03656 160.0
[M+HCOO]- 359.03750 179.2
[M+CH3COO]- 373.05315 179.9
[M+Na-2H]- 335.01397 168.8
[M]+ 314.03875 171.8
[M]- 314.03985 171.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.