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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	231.112806	151.2
[M+Na]+	253.094748	161.2
[M-H]-	229.098254	153.0
[M+NH4]+	248.139353	172.1
[M+K]+	269.068688	156.7
[M+H-H2O]+	213.102790	144.3
[M+HCOO]-	275.103731	168.5
[M+CH3COO]-	289.119381	163.4
[M+Na-2H]-	251.080196	157.2
[M]+	230.10498142	150.8
[M]-	230.10607858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.