CID 7131332

637336-34-6

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CC1=C(C(=NN1C)C)C(=O)C(=O)O
InChI
InChI=1S/C8H10N2O3/c1-4-6(7(11)8(12)13)5(2)10(3)9-4/h1-3H3,(H,12,13)
InChIKey
KUKWJQSSIWGSLC-UHFFFAOYSA-N
Compound name
2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

182.06914 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.076416 135.9
[M+Na]+ 205.058358 146.0
[M-H]- 181.061864 136.7
[M+NH4]+ 200.102963 154.8
[M+K]+ 221.032298 144.8
[M+H-H2O]+ 165.066400 130.0
[M+HCOO]- 227.067341 156.5
[M+CH3COO]- 241.082991 180.8
[M+Na-2H]- 203.043806 137.5
[M]+ 182.06859142 138.2
[M]- 182.06968858 138.2
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

patents stripe