CID 165609563

En300-1741065

Structural Information

Molecular Formula
C14H17NO2
SMILES
CC(C)C(C1=CC2=CC=CC=C2N1C)C(=O)O
InChI
InChI=1S/C14H17NO2/c1-9(2)13(14(16)17)12-8-10-6-4-5-7-11(10)15(12)3/h4-9,13H,1-3H3,(H,16,17)
InChIKey
NWGHMGRWJSEFOQ-UHFFFAOYSA-N
Compound name
3-methyl-2-(1-methylindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.12593 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.13321 152.2
[M+Na]+ 254.11515 164.0
[M+NH4]+ 249.15975 159.7
[M+K]+ 270.08909 160.7
[M-H]- 230.11865 152.8
[M+Na-2H]- 252.10060 156.6
[M]+ 231.12538 153.9
[M]- 231.12648 153.9
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

No patent data available for this compound.