CID 4284707

1-tert-butyl-3,5-dimethyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H16N2O2
SMILES
CC1=C(C(=NN1C(C)(C)C)C)C(=O)O
InChI
InChI=1S/C10H16N2O2/c1-6-8(9(13)14)7(2)12(11-6)10(3,4)5/h1-5H3,(H,13,14)
InChIKey
UORJTRNJVITXTP-UHFFFAOYSA-N
Compound name
1-tert-butyl-3,5-dimethylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

196.12119 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.12847 144.0
[M+Na]+ 219.11041 153.8
[M-H]- 195.11391 144.7
[M+NH4]+ 214.15501 162.9
[M+K]+ 235.08435 152.2
[M+H-H2O]+ 179.11845 138.6
[M+HCOO]- 241.11939 163.0
[M+CH3COO]- 255.13504 184.4
[M+Na-2H]- 217.09586 146.5
[M]+ 196.12064 146.3
[M]- 196.12174 146.3
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