CID 14277914

113100-47-3

Structural Information

Molecular Formula
C9H14N2O2
SMILES
CC1=NN(C=C1C(=O)O)C(C)(C)C
InChI
InChI=1S/C9H14N2O2/c1-6-7(8(12)13)5-11(10-6)9(2,3)4/h5H,1-4H3,(H,12,13)
InChIKey
YKVWUVSWHUEXMJ-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-methylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

182.10553 Da
Monoisotopic Mass

1.1
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

No literature data available for this compound.

Patent stripe

patents stripe