CID 181679

Ethyl 5-acetyloxy-1,2-dimethylindole-3-carboxylate

Structural Information

Molecular Formula
C15H17NO4
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)OC(=O)C)C)C
InChI
InChI=1S/C15H17NO4/c1-5-19-15(18)14-9(2)16(4)13-7-6-11(8-12(13)14)20-10(3)17/h6-8H,5H2,1-4H3
InChIKey
AEWNSBCPMQKSLN-UHFFFAOYSA-N
Compound name
ethyl 5-acetyloxy-1,2-dimethylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

14
Patents

275.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 160.7
[M+Na]+ 298.10497 171.3
[M-H]- 274.10847 165.2
[M+NH4]+ 293.14957 179.3
[M+K]+ 314.07891 169.2
[M+H-H2O]+ 258.11301 154.4
[M+HCOO]- 320.11395 183.3
[M+CH3COO]- 334.12960 200.7
[M+Na-2H]- 296.09042 162.4
[M]+ 275.11520 168.8
[M]- 275.11630 168.8
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