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

1
Patents

208.12119 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.128466 149.6
[M+Na]+ 231.110408 159.1
[M-H]- 207.113914 153.5
[M+NH4]+ 226.155013 162.4
[M+K]+ 247.084348 155.1
[M+H-H2O]+ 191.118450 142.4
[M+HCOO]- 253.119391 169.2
[M+CH3COO]- 267.135041 188.9
[M+Na-2H]- 229.095856 150.4
[M]+ 208.12064142 152.8
[M]- 208.12173858 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