CID 3161119

1030620-65-5

Structural Information

Molecular Formula
C8H8N4O2
SMILES
CN1C=C(C=N1)C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C8H8N4O2/c1-12-4-5(3-9-12)6-2-7(8(13)14)11-10-6/h2-4H,1H3,(H,10,11)(H,13,14)
InChIKey
SQTWDTBKAUXKHZ-UHFFFAOYSA-N
Compound name
3-(1-methylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

192.06473 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07201 138.2
[M+Na]+ 215.05395 148.9
[M-H]- 191.05745 138.7
[M+NH4]+ 210.09855 154.5
[M+K]+ 231.02789 145.7
[M+H-H2O]+ 175.06199 130.0
[M+HCOO]- 237.06293 158.8
[M+CH3COO]- 251.07858 176.7
[M+Na-2H]- 213.03940 141.3
[M]+ 192.06418 138.8
[M]- 192.06528 138.8
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