CID 61272653

1-(butan-2-yl)-5-cyclopropyl-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H16N2O2
SMILES
CCC(C)N1C(=C(C=N1)C(=O)O)C2CC2
InChI
InChI=1S/C11H16N2O2/c1-3-7(2)13-10(8-4-5-8)9(6-12-13)11(14)15/h6-8H,3-5H2,1-2H3,(H,14,15)
InChIKey
AQLPNAWLKPYKSU-UHFFFAOYSA-N
Compound name
1-butan-2-yl-5-cyclopropylpyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.12119 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.12847 149.6
[M+Na]+ 231.11041 159.1
[M-H]- 207.11391 153.5
[M+NH4]+ 226.15501 162.4
[M+K]+ 247.08435 155.1
[M+H-H2O]+ 191.11845 142.4
[M+HCOO]- 253.11939 169.2
[M+CH3COO]- 267.13504 188.9
[M+Na-2H]- 229.09586 150.4
[M]+ 208.12064 152.8
[M]- 208.12174 152.8
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