CID 20146596

115309-88-1

Structural Information

Molecular Formula
C9H12N2O
SMILES
CN1C2=C(C=N1)C(=O)CCCC2
InChI
InChI=1S/C9H12N2O/c1-11-8-4-2-3-5-9(12)7(8)6-10-11/h6H,2-5H2,1H3
InChIKey
LYACBVBQXCVCOK-UHFFFAOYSA-N
Compound name
1-methyl-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

164.09496 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.10224 131.0
[M+Na]+ 187.08418 138.4
[M-H]- 163.08768 134.2
[M+NH4]+ 182.12878 150.7
[M+K]+ 203.05812 139.5
[M+H-H2O]+ 147.09222 124.2
[M+HCOO]- 209.09316 150.5
[M+CH3COO]- 223.10881 143.9
[M+Na-2H]- 185.06963 136.0
[M]+ 164.09441 127.0
[M]- 164.09551 127.0
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