CID 7131366

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

Structural Information

Molecular Formula
C11H11F3N4O2
SMILES
CC1=C(C(=NC2=NC(=NN12)C(F)(F)F)C)CCC(=O)O
InChI
InChI=1S/C11H11F3N4O2/c1-5-7(3-4-8(19)20)6(2)18-10(15-5)16-9(17-18)11(12,13)14/h3-4H2,1-2H3,(H,19,20)
InChIKey
RXGDIZGVBPYXKR-UHFFFAOYSA-N
Compound name
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.0834 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.090676 162.1
[M+Na]+ 311.072618 174.7
[M-H]- 287.076124 157.8
[M+NH4]+ 306.117223 175.4
[M+K]+ 327.046558 169.9
[M+H-H2O]+ 271.080660 152.1
[M+HCOO]- 333.081601 175.9
[M+CH3COO]- 347.097251 199.7
[M+Na-2H]- 309.058066 165.1
[M]+ 288.08285142 163.0
[M]- 288.08394858 163.0
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.