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 152.8
[M+Na]+ 254.11515 161.2
[M-H]- 230.11865 155.3
[M+NH4]+ 249.15975 171.9
[M+K]+ 270.08909 158.2
[M+H-H2O]+ 214.12319 146.7
[M+HCOO]- 276.12413 172.6
[M+CH3COO]- 290.13978 191.7
[M+Na-2H]- 252.10060 154.5
[M]+ 231.12538 155.2
[M]- 231.12648 155.2
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.