CID 3082713

115103-48-5

Structural Information

Molecular Formula
C13H17NO2
SMILES
CN1CC2CCC3=C(C2C1)C=CC(=C3O)O
InChI
InChI=1S/C13H17NO2/c1-14-6-8-2-3-10-9(11(8)7-14)4-5-12(15)13(10)16/h4-5,8,11,15-16H,2-3,6-7H2,1H3
InChIKey
GADBWSAMUVMXIT-UHFFFAOYSA-N
Compound name
2-methyl-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole-6,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

219.12593 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 149.1
[M+Na]+ 242.11515 157.2
[M-H]- 218.11865 150.5
[M+NH4]+ 237.15975 169.4
[M+K]+ 258.08909 152.6
[M+H-H2O]+ 202.12319 143.5
[M+HCOO]- 264.12413 164.5
[M+CH3COO]- 278.13978 160.7
[M+Na-2H]- 240.10060 152.0
[M]+ 219.12538 145.7
[M]- 219.12648 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe