CID 43088492

1094303-82-8

Structural Information

Molecular Formula
C12H13NO3
SMILES
CCC(=O)N1CCC2=C1C=CC(=C2)C(=O)O
InChI
InChI=1S/C12H13NO3/c1-2-11(14)13-6-5-8-7-9(12(15)16)3-4-10(8)13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKey
OBPPDXQBSPJLET-UHFFFAOYSA-N
Compound name
1-propanoyl-2,3-dihydroindole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.08954 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 147.9
[M+Na]+ 242.07876 155.7
[M-H]- 218.08226 149.9
[M+NH4]+ 237.12336 167.3
[M+K]+ 258.05270 153.0
[M+H-H2O]+ 202.08680 142.0
[M+HCOO]- 264.08774 166.9
[M+CH3COO]- 278.10339 185.9
[M+Na-2H]- 240.06421 150.0
[M]+ 219.08899 148.0
[M]- 219.09009 148.0
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.