CID 42608456

Schembl677825

Structural Information

Molecular Formula
C25H19ClN2O7
SMILES
COC1=CC2=C(C=C1)N(C=C2CC(=O)OC3=CC=CC(=C3)CO[N+](=O)[O-])C(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C25H19ClN2O7/c1-33-20-9-10-23-22(13-20)18(14-27(23)25(30)17-5-7-19(26)8-6-17)12-24(29)35-21-4-2-3-16(11-21)15-34-28(31)32/h2-11,13-14H,12,15H2,1H3
InChIKey
QEGPNEOAWFSHGE-UHFFFAOYSA-N
Compound name
[3-(nitrooxymethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxyindol-3-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

494.08807 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 495.09535 216.2
[M+Na]+ 517.07729 222.0
[M-H]- 493.08079 225.9
[M+NH4]+ 512.12189 223.5
[M+K]+ 533.05123 213.8
[M+H-H2O]+ 477.08533 210.3
[M+HCOO]- 539.08627 233.5
[M+CH3COO]- 553.10192 230.3
[M+Na-2H]- 515.06274 218.1
[M]+ 494.08752 224.3
[M]- 494.08862 224.3
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