CID 1092114

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid

Structural Information

Molecular Formula
C10H12N4O2
SMILES
CC1=C(C(=NC2=NC=NN12)C)CCC(=O)O
InChI
InChI=1S/C10H12N4O2/c1-6-8(3-4-9(15)16)7(2)14-10(13-6)11-5-12-14/h5H,3-4H2,1-2H3,(H,15,16)
InChIKey
NWSSSDXVQWXROX-UHFFFAOYSA-N
Compound name
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

220.09602 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.103296 148.3
[M+Na]+ 243.085238 160.0
[M-H]- 219.088744 147.4
[M+NH4]+ 238.129843 164.1
[M+K]+ 259.059178 156.4
[M+H-H2O]+ 203.093280 140.3
[M+HCOO]- 265.094221 167.4
[M+CH3COO]- 279.109871 187.7
[M+Na-2H]- 241.070686 153.5
[M]+ 220.09547142 152.5
[M]- 220.09656858 152.5
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.