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]+ 234.12370 152.5
[M+Na]+ 256.10564 164.2
[M-H]- 232.10914 153.0
[M+NH4]+ 251.15024 169.5
[M+K]+ 272.07958 160.3
[M+H-H2O]+ 216.11368 145.2
[M+HCOO]- 278.11462 172.2
[M+CH3COO]- 292.13027 191.9
[M+Na-2H]- 254.09109 156.0
[M]+ 233.11587 157.2
[M]- 233.11697 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.