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]+ 290.13868 167.5
[M+Na]+ 312.12062 179.5
[M-H]- 288.12412 176.0
[M+NH4]+ 307.16522 179.3
[M+K]+ 328.09456 176.2
[M+H-H2O]+ 272.12866 160.4
[M+HCOO]- 334.12960 189.3
[M+CH3COO]- 348.14525 205.2
[M+Na-2H]- 310.10607 170.4
[M]+ 289.13085 178.6
[M]- 289.13195 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.