CID 1087060

90004-30-1

Structural Information

Molecular Formula
C8H7N3O3
SMILES
CC1=CC(=O)N2C(=N1)C(=CN2)C(=O)O
InChI
InChI=1S/C8H7N3O3/c1-4-2-6(12)11-7(10-4)5(3-9-11)8(13)14/h2-3,9H,1H3,(H,13,14)
InChIKey
CXBAZPSBFLJYPO-UHFFFAOYSA-N
Compound name
5-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

10
Patents

193.04874 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.056016 136.8
[M+Na]+ 216.037958 149.1
[M-H]- 192.041464 136.4
[M+NH4]+ 211.082563 154.3
[M+K]+ 232.011898 145.3
[M+H-H2O]+ 176.046000 130.2
[M+HCOO]- 238.046941 156.8
[M+CH3COO]- 252.062591 177.7
[M+Na-2H]- 214.023406 142.8
[M]+ 193.04819142 138.7
[M]- 193.04928858 138.7
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

patents stripe