CID 23005643

Ethyl 1h,4h,5h,6h-cyclopenta[c]pyrazole-3-carboxylate

Structural Information

Molecular Formula
C9H12N2O2
SMILES
CCOC(=O)C1=NNC2=C1CCC2
InChI
InChI=1S/C9H12N2O2/c1-2-13-9(12)8-6-4-3-5-7(6)10-11-8/h2-5H2,1H3,(H,10,11)
InChIKey
NDGAORNQTOHHSU-UHFFFAOYSA-N
Compound name
ethyl 1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

180.08987 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 139.8
[M+Na]+ 203.07909 147.8
[M-H]- 179.08259 140.5
[M+NH4]+ 198.12369 161.0
[M+K]+ 219.05303 145.9
[M+H-H2O]+ 163.08713 133.4
[M+HCOO]- 225.08807 159.8
[M+CH3COO]- 239.10372 176.8
[M+Na-2H]- 201.06454 142.5
[M]+ 180.08932 139.6
[M]- 180.09042 139.6
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