CID 4469805

5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione

Structural Information

Molecular Formula
C18H17NO4
SMILES
CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3
InChI
InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3
InChIKey
JRPJCFILHCLEJI-UHFFFAOYSA-N
Compound name
5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

35
Patents

311.11575 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.123026 170.4
[M+Na]+ 334.104968 181.1
[M-H]- 310.108474 177.8
[M+NH4]+ 329.149573 187.3
[M+K]+ 350.078908 177.1
[M+H-H2O]+ 294.113010 162.8
[M+HCOO]- 356.113951 192.3
[M+CH3COO]- 370.129601 208.3
[M+Na-2H]- 332.090416 171.7
[M]+ 311.11520142 176.2
[M]- 311.11629858 176.2
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