CID 39869054

1-tert-butyl-5-(propan-2-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C11H18N2O2
SMILES
CC(C)C1=CC(=NN1C(C)(C)C)C(=O)O
InChI
InChI=1S/C11H18N2O2/c1-7(2)9-6-8(10(14)15)12-13(9)11(3,4)5/h6-7H,1-5H3,(H,14,15)
InChIKey
ICNOHADSZLWBAY-UHFFFAOYSA-N
Compound name
1-tert-butyl-5-propan-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

210.13683 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.144106 148.9
[M+Na]+ 233.126048 157.0
[M-H]- 209.129554 149.2
[M+NH4]+ 228.170653 166.8
[M+K]+ 249.099988 155.7
[M+H-H2O]+ 193.134090 143.0
[M+HCOO]- 255.135031 166.5
[M+CH3COO]- 269.150681 187.0
[M+Na-2H]- 231.111496 150.3
[M]+ 210.13628142 150.5
[M]- 210.13737858 150.5
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