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]+ 289.09068 162.1
[M+Na]+ 311.07262 174.7
[M-H]- 287.07612 157.8
[M+NH4]+ 306.11722 175.4
[M+K]+ 327.04656 169.9
[M+H-H2O]+ 271.08066 152.1
[M+HCOO]- 333.08160 175.9
[M+CH3COO]- 347.09725 199.7
[M+Na-2H]- 309.05807 165.1
[M]+ 288.08285 163.0
[M]- 288.08395 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.