CID 82654271

4h,5h,6h,7h,8h-pyrazolo[1,5-a]azepine-2-carboxylic acid

Structural Information

Molecular Formula
C9H12N2O2
SMILES
C1CCC2=CC(=NN2CC1)C(=O)O
InChI
InChI=1S/C9H12N2O2/c12-9(13)8-6-7-4-2-1-3-5-11(7)10-8/h6H,1-5H2,(H,12,13)
InChIKey
XEINNBQOBIXQJI-UHFFFAOYSA-N
Compound name
5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

180.08987 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.097146 134.8
[M+Na]+ 203.079088 140.5
[M-H]- 179.082594 136.5
[M+NH4]+ 198.123693 152.8
[M+K]+ 219.053028 142.0
[M+H-H2O]+ 163.087130 127.9
[M+HCOO]- 225.088071 152.2
[M+CH3COO]- 239.103721 179.4
[M+Na-2H]- 201.064536 139.0
[M]+ 180.08932142 129.5
[M]- 180.09041858 129.5
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