CID 16637310

900137-38-4

Structural Information

Molecular Formula
C12H12N4O2
SMILES
CC1=C(C(=NC2=C(C=NN12)C#N)C)CCC(=O)O
InChI
InChI=1S/C12H12N4O2/c1-7-10(3-4-11(17)18)8(2)16-12(15-7)9(5-13)6-14-16/h6H,3-4H2,1-2H3,(H,17,18)
InChIKey
AOFBMCIQKCEFFI-UHFFFAOYSA-N
Compound name
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.09602 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.10330 153.1
[M+Na]+ 267.08524 165.4
[M-H]- 243.08874 152.2
[M+NH4]+ 262.12984 167.2
[M+K]+ 283.05918 160.8
[M+H-H2O]+ 227.09328 138.4
[M+HCOO]- 289.09422 169.0
[M+CH3COO]- 303.10987 204.1
[M+Na-2H]- 265.07069 156.1
[M]+ 244.09547 151.6
[M]- 244.09657 151.6
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.