CID 136345653

5-phenyl-4h,7h-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde

Structural Information

Molecular Formula
C12H10N4O
SMILES
C1C(=C(NC2=NC=NN21)C3=CC=CC=C3)C=O
InChI
InChI=1S/C12H10N4O/c17-7-10-6-16-12(13-8-14-16)15-11(10)9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H,13,14,15)
InChIKey
DDSDBUWZBWJQKW-UHFFFAOYSA-N
Compound name
5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.08546 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 150.2
[M+Na]+ 249.07468 159.7
[M-H]- 225.07818 151.3
[M+NH4]+ 244.11928 164.7
[M+K]+ 265.04862 154.1
[M+H-H2O]+ 209.08272 140.5
[M+HCOO]- 271.08366 167.8
[M+CH3COO]- 285.09931 161.4
[M+Na-2H]- 247.06013 156.4
[M]+ 226.08491 148.3
[M]- 226.08601 148.3
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

No patent data available for this compound.