CID 6485182

890625-09-9

Structural Information

Molecular Formula
C12H14N4O2
SMILES
CC1=C(C(=NN1CC=C)C)C2=NNC(=C2)C(=O)O
InChI
InChI=1S/C12H14N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h4,6H,1,5H2,2-3H3,(H,13,14)(H,17,18)
InChIKey
JJNHKUIWSKUXCK-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-1-prop-2-enylpyrazol-4-yl)-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.11168 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.11896 156.8
[M+Na]+ 269.10090 168.1
[M+NH4]+ 264.14550 161.3
[M+K]+ 285.07484 167.7
[M-H]- 245.10440 155.5
[M+Na-2H]- 267.08635 160.7
[M]+ 246.11113 157.6
[M]- 246.11223 157.6
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