CID 720529

3-tert-butyl-1-methyl-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC(C)(C)C1=NN(C(=C1)C(=O)O)C
InChI
InChI=1S/C9H14N2O2/c1-9(2,3)7-5-6(8(12)13)11(4)10-7/h5H,1-4H3,(H,12,13)
InChIKey
SFSXXMXHJOSBAZ-UHFFFAOYSA-N
Compound name
3-tert-butyl-1-methylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

370
Patents

182.10553 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.112806 140.2
[M+Na]+ 205.094748 149.5
[M-H]- 181.098254 140.7
[M+NH4]+ 200.139353 159.3
[M+K]+ 221.068688 148.1
[M+H-H2O]+ 165.102790 134.5
[M+HCOO]- 227.103731 159.5
[M+CH3COO]- 241.119381 180.1
[M+Na-2H]- 203.080196 143.8
[M]+ 182.10498142 141.7
[M]- 182.10607858 141.7
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