CID 52561

73816-55-4

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC1C(C2C=CC=CC2N1)CCC(=O)O
InChI
InChI=1S/C12H17NO2/c1-8-9(6-7-12(14)15)10-4-2-3-5-11(10)13-8/h2-5,8-11,13H,6-7H2,1H3,(H,14,15)
InChIKey
JLKHCCZVVNZEAA-UHFFFAOYSA-N
Compound name
3-(2-methyl-2,3,3a,7a-tetrahydro-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.12593 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 148.2
[M+Na]+ 230.11515 154.5
[M-H]- 206.11865 148.2
[M+NH4]+ 225.15975 167.4
[M+K]+ 246.08909 150.7
[M+H-H2O]+ 190.12319 142.4
[M+HCOO]- 252.12413 164.8
[M+CH3COO]- 266.13978 182.3
[M+Na-2H]- 228.10060 149.9
[M]+ 207.12538 144.9
[M]- 207.12648 144.9
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.