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]+ 211.14411 148.9
[M+Na]+ 233.12605 157.0
[M-H]- 209.12955 149.2
[M+NH4]+ 228.17065 166.8
[M+K]+ 249.09999 155.7
[M+H-H2O]+ 193.13409 143.0
[M+HCOO]- 255.13503 166.5
[M+CH3COO]- 269.15068 187.0
[M+Na-2H]- 231.11150 150.3
[M]+ 210.13628 150.5
[M]- 210.13738 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