CID 3544182

1-ethyl-3-formyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C12H11NO3
SMILES
CCN1C2=CC=CC=C2C(=C1C(=O)O)C=O
InChI
InChI=1S/C12H11NO3/c1-2-13-10-6-4-3-5-8(10)9(7-14)11(13)12(15)16/h3-7H,2H2,1H3,(H,15,16)
InChIKey
YMYGLYURHOIYKG-UHFFFAOYSA-N
Compound name
1-ethyl-3-formylindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

217.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 144.5
[M+Na]+ 240.06312 155.4
[M-H]- 216.06662 147.6
[M+NH4]+ 235.10772 164.5
[M+K]+ 256.03706 151.9
[M+H-H2O]+ 200.07116 138.7
[M+HCOO]- 262.07210 167.4
[M+CH3COO]- 276.08775 186.3
[M+Na-2H]- 238.04857 149.1
[M]+ 217.07335 148.6
[M]- 217.07445 148.6
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

patents stripe