CID 616236

Mecarbinate

Structural Information

Molecular Formula
C13H15NO3
SMILES
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)O)C)C
InChI
InChI=1S/C13H15NO3/c1-4-17-13(16)12-8(2)14(3)11-6-5-9(15)7-10(11)12/h5-7,15H,4H2,1-3H3
InChIKey
YTBNTDMBGXAOCG-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-1,2-dimethylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

117
Patents

233.1052 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11248 150.2
[M+Na]+ 256.09442 161.4
[M-H]- 232.09792 153.5
[M+NH4]+ 251.13902 170.0
[M+K]+ 272.06836 158.3
[M+H-H2O]+ 216.10246 144.5
[M+HCOO]- 278.10340 172.6
[M+CH3COO]- 292.11905 190.7
[M+Na-2H]- 254.07987 153.6
[M]+ 233.10465 155.7
[M]- 233.10575 155.7
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