CID 53482

Brn 5117455

Structural Information

Molecular Formula
C21H21NO4
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3CO3)C4=CC=CC=C4)C
InChI
InChI=1S/C21H21NO4/c1-3-24-21(23)20-14(2)22(15-7-5-4-6-8-15)19-10-9-16(11-18(19)20)25-12-17-13-26-17/h4-11,17H,3,12-13H2,1-2H3
InChIKey
BHHSMTHNBZAXQA-UHFFFAOYSA-N
Compound name
ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-phenylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.14706 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.154336 182.6
[M+Na]+ 374.136278 193.5
[M-H]- 350.139784 193.7
[M+NH4]+ 369.180883 191.4
[M+K]+ 390.110218 189.4
[M+H-H2O]+ 334.144320 174.2
[M+HCOO]- 396.145261 204.3
[M+CH3COO]- 410.160911 215.5
[M+Na-2H]- 372.121726 185.0
[M]+ 351.14651142 192.6
[M]- 351.14760858 192.6
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.