CID 4470790

192820-78-3

Structural Information

Molecular Formula
C18H16N2O6
SMILES
CC1=C(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O6/c1-10-13(9-26-12-6-4-11(5-7-12)20(23)24)16-17(19(10)2)14(21)8-15(25-3)18(16)22/h4-8H,9H2,1-3H3
InChIKey
IBLWSLZYYZHSRG-UHFFFAOYSA-N
Compound name
5-methoxy-1,2-dimethyl-3-[(4-nitrophenoxy)methyl]indole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

29
Patents

356.10083 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10811 180.6
[M+Na]+ 379.09005 189.5
[M-H]- 355.09355 188.2
[M+NH4]+ 374.13465 194.4
[M+K]+ 395.06399 182.2
[M+H-H2O]+ 339.09809 177.1
[M+HCOO]- 401.09903 203.1
[M+CH3COO]- 415.11468 211.0
[M+Na-2H]- 377.07550 183.7
[M]+ 356.10028 185.0
[M]- 356.10138 185.0
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