CID 142644392

154712-77-3

Structural Information

Molecular Formula
C17H19NO4
SMILES
CCOC(=O)C1=C(N(C2=CC=CC=C21)C)CCC(=C)C(=O)O
InChI
InChI=1S/C17H19NO4/c1-4-22-17(21)15-12-7-5-6-8-13(12)18(3)14(15)10-9-11(2)16(19)20/h5-8H,2,4,9-10H2,1,3H3,(H,19,20)
InChIKey
OTAOHVAQDLTDBP-UHFFFAOYSA-N
Compound name
4-(3-ethoxycarbonyl-1-methylindol-2-yl)-2-methylidenebutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

301.1314 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 169.9
[M+Na]+ 324.120618 178.1
[M-H]- 300.124124 172.2
[M+NH4]+ 319.165223 186.1
[M+K]+ 340.094558 174.6
[M+H-H2O]+ 284.128660 163.3
[M+HCOO]- 346.129601 189.4
[M+CH3COO]- 360.145251 203.7
[M+Na-2H]- 322.106066 169.5
[M]+ 301.13085142 175.1
[M]- 301.13194858 175.1
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

patents stripe