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]+ 183.07642 135.9
[M+Na]+ 205.05836 146.0
[M-H]- 181.06186 136.7
[M+NH4]+ 200.10296 154.8
[M+K]+ 221.03230 144.8
[M+H-H2O]+ 165.06640 130.0
[M+HCOO]- 227.06734 156.5
[M+CH3COO]- 241.08299 180.8
[M+Na-2H]- 203.04381 137.5
[M]+ 182.06859 138.2
[M]- 182.06969 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