CID 23635226

5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbaldehyde

Structural Information

Molecular Formula
C8H8N4O
SMILES
CC1=CC(=NC2=NC(=NN12)C=O)C
InChI
InChI=1S/C8H8N4O/c1-5-3-6(2)12-8(9-5)10-7(4-13)11-12/h3-4H,1-2H3
InChIKey
WSPTZMRMBBUVSH-UHFFFAOYSA-N
Compound name
5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

176.06981 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.077086 135.5
[M+Na]+ 199.059028 148.9
[M-H]- 175.062534 136.0
[M+NH4]+ 194.103633 153.9
[M+K]+ 215.032968 145.6
[M+H-H2O]+ 159.067070 127.5
[M+HCOO]- 221.068011 157.5
[M+CH3COO]- 235.083661 149.7
[M+Na-2H]- 197.044476 143.2
[M]+ 176.06926142 139.9
[M]- 176.07035858 139.9
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

patents stripe