CID 56604617

1-(cyclobutylmethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1CC(C1)CN2C=C(C=N2)C(=O)O
InChI
InChI=1S/C9H12N2O2/c12-9(13)8-4-10-11(6-8)5-7-2-1-3-7/h4,6-7H,1-3,5H2,(H,12,13)
InChIKey
IKYYZQPKZYCDHO-UHFFFAOYSA-N
Compound name
1-(cyclobutylmethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

180.08987 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 136.3
[M+Na]+ 203.07909 142.0
[M-H]- 179.08259 138.8
[M+NH4]+ 198.12369 147.9
[M+K]+ 219.05303 143.2
[M+H-H2O]+ 163.08713 124.0
[M+HCOO]- 225.08807 155.2
[M+CH3COO]- 239.10372 180.9
[M+Na-2H]- 201.06454 139.2
[M]+ 180.08932 143.6
[M]- 180.09042 143.6
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