CID 589098

Methyl indole-3-carboxylate

Structural Information

Molecular Formula
C10H9NO2
SMILES
COC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C10H9NO2/c1-13-10(12)8-6-11-9-5-3-2-4-7(8)9/h2-6,11H,1H3
InChIKey
QXAUTQFAWKKNLM-UHFFFAOYSA-N
Compound name
methyl 1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

1042
Patents

175.06332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 134.2
[M+Na]+ 198.05254 144.2
[M-H]- 174.05604 136.9
[M+NH4]+ 193.09714 155.6
[M+K]+ 214.02648 141.1
[M+H-H2O]+ 158.06058 128.4
[M+HCOO]- 220.06152 157.5
[M+CH3COO]- 234.07717 176.0
[M+Na-2H]- 196.03799 141.2
[M]+ 175.06277 136.0
[M]- 175.06387 136.0
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