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[d]pyrazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

164.09496 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.102236 131.0
[M+Na]+ 187.084178 138.4
[M-H]- 163.087684 134.2
[M+NH4]+ 182.128783 150.7
[M+K]+ 203.058118 139.5
[M+H-H2O]+ 147.092220 124.2
[M+HCOO]- 209.093161 150.5
[M+CH3COO]- 223.108811 143.9
[M+Na-2H]- 185.069626 136.0
[M]+ 164.09441142 127.0
[M]- 164.09550858 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