CID 791637

Id-8

Structural Information

Molecular Formula
C16H14N2O4
SMILES
CC1=C(C2=C(N1C3=CC=C(C=C3)OC)C=C(C=C2)O)[N+](=O)[O-]
InChI
InChI=1S/C16H14N2O4/c1-10-16(18(20)21)14-8-5-12(19)9-15(14)17(10)11-3-6-13(22-2)7-4-11/h3-9,19H,1-2H3
InChIKey
VVZNWYXIOADGSW-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-methyl-3-nitroindol-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

754
Patents

298.09537 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.102646 165.7
[M+Na]+ 321.084588 175.3
[M-H]- 297.088094 172.4
[M+NH4]+ 316.129193 181.3
[M+K]+ 337.058528 167.0
[M+H-H2O]+ 281.092630 162.6
[M+HCOO]- 343.093571 189.7
[M+CH3COO]- 357.109221 196.8
[M+Na-2H]- 319.070036 171.9
[M]+ 298.09482142 168.4
[M]- 298.09591858 168.4
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