CID 4962359

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

Structural Information

Molecular Formula
C12H15N3O2
SMILES
CC1=NN2C(=C(C(=NC2=C1)C)CCC(=O)O)C
InChI
InChI=1S/C12H15N3O2/c1-7-6-11-13-8(2)10(4-5-12(16)17)9(3)15(11)14-7/h6H,4-5H2,1-3H3,(H,16,17)
InChIKey
AHYIJUKMQAHZNZ-UHFFFAOYSA-N
Compound name
3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

233.11642 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.123696 152.5
[M+Na]+ 256.105638 164.2
[M-H]- 232.109144 153.0
[M+NH4]+ 251.150243 169.5
[M+K]+ 272.079578 160.3
[M+H-H2O]+ 216.113680 145.2
[M+HCOO]- 278.114621 172.2
[M+CH3COO]- 292.130271 191.9
[M+Na-2H]- 254.091086 156.0
[M]+ 233.11587142 157.2
[M]- 233.11696858 157.2
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.