CID 39870955

3-{3-carbamoyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl}propanoic acid

Structural Information

Molecular Formula
C12H14N4O3
SMILES
CC1=C(C(=NC2=C(C=NN12)C(=O)N)C)CCC(=O)O
InChI
InChI=1S/C12H14N4O3/c1-6-8(3-4-10(17)18)7(2)16-12(15-6)9(5-14-16)11(13)19/h5H,3-4H2,1-2H3,(H2,13,19)(H,17,18)
InChIKey
FLRMXXLPCZWEST-UHFFFAOYSA-N
Compound name
3-(3-carbamoyl-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

262.1066 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11388 158.7
[M+Na]+ 285.09582 169.2
[M-H]- 261.09932 159.0
[M+NH4]+ 280.14042 173.6
[M+K]+ 301.06976 165.6
[M+H-H2O]+ 245.10386 151.2
[M+HCOO]- 307.10480 178.3
[M+CH3COO]- 321.12045 198.8
[M+Na-2H]- 283.08127 160.8
[M]+ 262.10605 161.9
[M]- 262.10715 161.9
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.