CID 105556

67697-31-8

Structural Information

Molecular Formula
C20H17NO5
SMILES
CCN1C(=C(C2=CC=CC=C21)C(=O)C3=C(C=CC(=C3)C(=O)O)C(=O)O)C
InChI
InChI=1S/C20H17NO5/c1-3-21-11(2)17(14-6-4-5-7-16(14)21)18(22)15-10-12(19(23)24)8-9-13(15)20(25)26/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
ZXJGBGUTCPMOCU-UHFFFAOYSA-N
Compound name
2-(1-ethyl-2-methylindole-3-carbonyl)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.1107 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.11798 180.9
[M+Na]+ 374.09992 193.5
[M+NH4]+ 369.14452 185.9
[M+K]+ 390.07386 190.8
[M-H]- 350.10342 181.9
[M+Na-2H]- 372.08537 185.0
[M]+ 351.11015 182.7
[M]- 351.11125 182.7
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.