CID 28284194

1071914-76-5

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: 3
Patents: 245.1052 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	246.112476	154.0
[M+Na]+	268.094418	163.8
[M-H]-	244.097924	156.8
[M+NH4]+	263.139023	172.8
[M+K]+	284.068358	160.3
[M+H-H2O]+	228.102460	148.0
[M+HCOO]-	290.103401	175.2
[M+CH3COO]-	304.119051	193.2
[M+Na-2H]-	266.079866	156.3
[M]+	245.10465142	158.2
[M]-	245.10574858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe