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]+ 227.092736 150.2
[M+Na]+ 249.074678 159.7
[M-H]- 225.078184 151.3
[M+NH4]+ 244.119283 164.7
[M+K]+ 265.048618 154.1
[M+H-H2O]+ 209.082720 140.5
[M+HCOO]- 271.083661 167.8
[M+CH3COO]- 285.099311 161.4
[M+Na-2H]- 247.060126 156.4
[M]+ 226.08491142 148.3
[M]- 226.08600858 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.