CID 655343

1h,4h,5h,6h,7h,8h-cyclohepta[c]pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1CCC2=C(CC1)NN=C2C(=O)O
InChI
InChI=1S/C9H12N2O2/c12-9(13)8-6-4-2-1-3-5-7(6)10-11-8/h1-5H2,(H,10,11)(H,12,13)
InChIKey
NFNLJMOKEMQHAB-UHFFFAOYSA-N
Compound name
1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

35
Patents

180.08987 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.09715 135.8
[M+Na]+ 203.07909 141.1
[M-H]- 179.08259 136.1
[M+NH4]+ 198.12369 153.1
[M+K]+ 219.05303 141.8
[M+H-H2O]+ 163.08713 129.0
[M+HCOO]- 225.08807 151.7
[M+CH3COO]- 239.10372 146.7
[M+Na-2H]- 201.06454 139.5
[M]+ 180.08932 128.7
[M]- 180.09042 128.7
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