CID 17381723

1-pentyl-1h-indole-3-carboxylic acid

Structural Information

Molecular Formula
C14H17NO2
SMILES
CCCCCN1C=C(C2=CC=CC=C21)C(=O)O
InChI
InChI=1S/C14H17NO2/c1-2-3-6-9-15-10-12(14(16)17)11-7-4-5-8-13(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)
InChIKey
HAPJUNILBCTRIJ-UHFFFAOYSA-N
Compound name
1-pentylindole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

231.12593 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.133206 152.7
[M+Na]+ 254.115148 161.6
[M-H]- 230.118654 154.9
[M+NH4]+ 249.159753 171.9
[M+K]+ 270.089088 157.6
[M+H-H2O]+ 214.123190 146.2
[M+HCOO]- 276.124131 174.5
[M+CH3COO]- 290.139781 189.8
[M+Na-2H]- 252.100596 156.7
[M]+ 231.12538142 156.3
[M]- 231.12647858 156.3
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