CID 3879295

5-(1-methylpropyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C13H15NO2
SMILES
CCC(C)C1=CC2=C(C=C1)NC(=C2)C(=O)O
InChI
InChI=1S/C13H15NO2/c1-3-8(2)9-4-5-11-10(6-9)7-12(14-11)13(15)16/h4-8,14H,3H2,1-2H3,(H,15,16)
InChIKey
GZZALJVATHNTNE-UHFFFAOYSA-N
Compound name
5-butan-2-yl-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

217.11028 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.117556 148.7
[M+Na]+ 240.099498 157.4
[M-H]- 216.103004 149.9
[M+NH4]+ 235.144103 167.7
[M+K]+ 256.073438 153.2
[M+H-H2O]+ 200.107540 142.9
[M+HCOO]- 262.108481 168.3
[M+CH3COO]- 276.124131 185.2
[M+Na-2H]- 238.084946 151.6
[M]+ 217.10973142 149.5
[M]- 217.11082858 149.5
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