CID 482829

2-[(3-nitro-2-phenylindolyl)methoxy]ethyl acetate

Structural Information

Molecular Formula
C19H18N2O5
SMILES
CC(=O)OCCOCN1C2=CC=CC=C2C(=C1C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H18N2O5/c1-14(22)26-12-11-25-13-20-17-10-6-5-9-16(17)19(21(23)24)18(20)15-7-3-2-4-8-15/h2-10H,11-13H2,1H3
InChIKey
NNAIICYPRLNSQQ-UHFFFAOYSA-N
Compound name
2-[(3-nitro-2-phenylindol-1-yl)methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.12158 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.128856 182.7
[M+Na]+ 377.110798 189.3
[M-H]- 353.114304 189.4
[M+NH4]+ 372.155403 195.7
[M+K]+ 393.084738 181.7
[M+H-H2O]+ 337.118840 178.1
[M+HCOO]- 399.119781 206.4
[M+CH3COO]- 413.135431 207.2
[M+Na-2H]- 375.096246 187.9
[M]+ 354.12103142 187.2
[M]- 354.12212858 187.2
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

No patent data available for this compound.