CID 82073

7598-91-6

Structural Information

Molecular Formula
C12H13NO3
SMILES
CCOC(=O)C1=C(NC2=C1C=C(C=C2)O)C
InChI
InChI=1S/C12H13NO3/c1-3-16-12(15)11-7(2)13-10-5-4-8(14)6-9(10)11/h4-6,13-14H,3H2,1-2H3
InChIKey
BSNHKSUAAMJXBB-UHFFFAOYSA-N
Compound name
ethyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

85
Patents

219.08954 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 146.6
[M+Na]+ 242.07876 156.9
[M-H]- 218.08226 148.3
[M+NH4]+ 237.12336 165.9
[M+K]+ 258.05270 153.1
[M+H-H2O]+ 202.08680 141.0
[M+HCOO]- 264.08774 167.8
[M+CH3COO]- 278.10339 184.0
[M+Na-2H]- 240.06421 150.7
[M]+ 219.08899 149.5
[M]- 219.09009 149.5
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