CID 269697

5-ethyl-2-indolecarboxylic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CCC1=CC2=C(C=C1)NC(=C2)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-2-7-3-4-9-8(5-7)6-10(12-9)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)
InChIKey
SJOATWVSOUYAPP-UHFFFAOYSA-N
Compound name
5-ethyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

123
Patents

189.07898 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.08626 139.0
[M+Na]+ 212.06820 148.9
[M-H]- 188.07170 140.4
[M+NH4]+ 207.11280 159.2
[M+K]+ 228.04214 144.7
[M+H-H2O]+ 172.07624 133.5
[M+HCOO]- 234.07718 160.3
[M+CH3COO]- 248.09283 178.3
[M+Na-2H]- 210.05365 144.2
[M]+ 189.07843 139.7
[M]- 189.07953 139.7
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