CID 146049532

1824227-57-7

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC1=CC2=C(C=C1)NCC2CCC(=O)OC
InChI
InChI=1S/C13H17NO2/c1-9-3-5-12-11(7-9)10(8-14-12)4-6-13(15)16-2/h3,5,7,10,14H,4,6,8H2,1-2H3
InChIKey
JDYKAXZTNUOCHO-UHFFFAOYSA-N
Compound name
methyl 3-(5-methyl-2,3-dihydro-1H-indol-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.12593 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 150.8
[M+Na]+ 242.11515 158.3
[M-H]- 218.11865 152.5
[M+NH4]+ 237.15975 170.4
[M+K]+ 258.08909 154.9
[M+H-H2O]+ 202.12319 144.6
[M+HCOO]- 264.12413 170.1
[M+CH3COO]- 278.13978 186.8
[M+Na-2H]- 240.10060 153.5
[M]+ 219.12538 151.1
[M]- 219.12648 151.1
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

No patent data available for this compound.