CID 53481

Brn 5076459

Structural Information

Molecular Formula
C16H19NO4
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OCC3CO3)C)C
InChI
InChI=1S/C16H19NO4/c1-4-19-16(18)15-10(2)17(3)14-6-5-11(7-13(14)15)20-8-12-9-21-12/h5-7,12H,4,8-9H2,1-3H3
InChIKey
BXCQKWYCADEMTC-UHFFFAOYSA-N
Compound name
ethyl 1,2-dimethyl-5-(oxiran-2-ylmethoxy)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1314 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.138676 167.5
[M+Na]+ 312.120618 179.5
[M-H]- 288.124124 176.0
[M+NH4]+ 307.165223 179.3
[M+K]+ 328.094558 176.2
[M+H-H2O]+ 272.128660 160.4
[M+HCOO]- 334.129601 189.3
[M+CH3COO]- 348.145251 205.2
[M+Na-2H]- 310.106066 170.4
[M]+ 289.13085142 178.6
[M]- 289.13194858 178.6
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.