CID 28284194

3-formyl-1-isobutyl-1h-indole-4-carboxylic acid

Structural Information

Molecular Formula
C14H15NO3
SMILES
CC(C)CN1C=C(C2=C(C=CC=C21)C(=O)O)C=O
InChI
InChI=1S/C14H15NO3/c1-9(2)6-15-7-10(8-16)13-11(14(17)18)4-3-5-12(13)15/h3-5,7-9H,6H2,1-2H3,(H,17,18)
InChIKey
HRRNWZCAOFUVDE-UHFFFAOYSA-N
Compound name
3-formyl-1-(2-methylpropyl)indole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

245.1052 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 154.6
[M+Na]+ 268.09442 166.7
[M+NH4]+ 263.13902 161.4
[M+K]+ 284.06836 163.2
[M-H]- 244.09792 154.6
[M+Na-2H]- 266.07987 158.5
[M]+ 245.10465 156.1
[M]- 245.10575 156.1
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