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]+ 355.12886 182.7
[M+Na]+ 377.11080 189.3
[M-H]- 353.11430 189.4
[M+NH4]+ 372.15540 195.7
[M+K]+ 393.08474 181.7
[M+H-H2O]+ 337.11884 178.1
[M+HCOO]- 399.11978 206.4
[M+CH3COO]- 413.13543 207.2
[M+Na-2H]- 375.09625 187.9
[M]+ 354.12103 187.2
[M]- 354.12213 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.