CID 11473263

107786-36-7

Structural Information

Molecular Formula
C18H16N2O5
SMILES
COC1=C(C=CC(=C1)C(=O)OC)CC2=CNC3=C2C=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H16N2O5/c1-24-17-8-12(18(21)25-2)4-3-11(17)7-13-10-19-16-6-5-14(20(22)23)9-15(13)16/h3-6,8-10,19H,7H2,1-2H3
InChIKey
UZKUCUPQOOZWJC-UHFFFAOYSA-N
Compound name
methyl 3-methoxy-4-[(5-nitro-1H-indol-3-yl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

340.10593 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11321 177.2
[M+Na]+ 363.09515 184.7
[M-H]- 339.09865 183.2
[M+NH4]+ 358.13975 190.5
[M+K]+ 379.06909 176.6
[M+H-H2O]+ 323.10319 173.4
[M+HCOO]- 385.10413 199.9
[M+CH3COO]- 399.11978 202.9
[M+Na-2H]- 361.08060 182.1
[M]+ 340.10538 180.1
[M]- 340.10648 180.1
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