CID 3685671

4-[1-(1h-indol-3-yl)-2-nitroethyl]-2-methoxyphenol

Structural Information

Molecular Formula
C17H16N2O4
SMILES
COC1=C(C=CC(=C1)C(C[N+](=O)[O-])C2=CNC3=CC=CC=C32)O
InChI
InChI=1S/C17H16N2O4/c1-23-17-8-11(6-7-16(17)20)14(10-19(21)22)13-9-18-15-5-3-2-4-12(13)15/h2-9,14,18,20H,10H2,1H3
InChIKey
NLUWKKNOXIRINM-UHFFFAOYSA-N
Compound name
4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.111 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.11828 169.4
[M+Na]+ 335.10022 176.0
[M-H]- 311.10372 173.8
[M+NH4]+ 330.14482 183.0
[M+K]+ 351.07416 167.1
[M+H-H2O]+ 295.10826 166.0
[M+HCOO]- 357.10920 190.7
[M+CH3COO]- 371.12485 195.6
[M+Na-2H]- 333.08567 175.0
[M]+ 312.11045 169.2
[M]- 312.11155 169.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.