CID 4285736

6-ethyl-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C11H11NO2
SMILES
CCC1=CC2=C(C=C1)C=C(N2)C(=O)O
InChI
InChI=1S/C11H11NO2/c1-2-7-3-4-8-6-10(11(13)14)12-9(8)5-7/h3-6,12H,2H2,1H3,(H,13,14)
InChIKey
LZMHTROSSYBVAE-UHFFFAOYSA-N
Compound name
6-ethyl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

189.07898 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.086256 139.0
[M+Na]+ 212.068198 148.9
[M-H]- 188.071704 140.4
[M+NH4]+ 207.112803 159.2
[M+K]+ 228.042138 144.7
[M+H-H2O]+ 172.076240 133.5
[M+HCOO]- 234.077181 160.3
[M+CH3COO]- 248.092831 178.3
[M+Na-2H]- 210.053646 144.2
[M]+ 189.07843142 139.7
[M]- 189.07952858 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