CID 338984

62017-77-0

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC12CCC3=C(C1=NNC2=O)C=CC(=C3)OC
InChI
InChI=1S/C13H14N2O2/c1-13-6-5-8-7-9(17-2)3-4-10(8)11(13)14-15-12(13)16/h3-4,7H,5-6H2,1-2H3,(H,15,16)
InChIKey
DEMXTLSXWTUFFB-UHFFFAOYSA-N
Compound name
7-methoxy-3a-methyl-4,5-dihydro-2H-benzo[g]indazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.2
[M+Na]+ 253.09475 161.2
[M-H]- 229.09825 153.0
[M+NH4]+ 248.13935 172.1
[M+K]+ 269.06869 156.7
[M+H-H2O]+ 213.10279 144.3
[M+HCOO]- 275.10373 168.5
[M+CH3COO]- 289.11938 163.4
[M+Na-2H]- 251.08020 157.2
[M]+ 230.10498 150.8
[M]- 230.10608 150.8
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

No patent data available for this compound.