CID 105557

Einecs 266-911-2

Structural Information

Molecular Formula
C20H17NO5
SMILES
CCN1C(=C(C2=CC=CC=C21)C(=O)C3=C(C=C(C=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)13-9-8-12(19(23)24)10-15(13)20(25)26/h4-10H,3H2,1-2H3,(H,23,24)(H,25,26)
InChIKey
RUEPPNNHGBTSCH-UHFFFAOYSA-N
Compound name
4-(1-ethyl-2-methylindole-3-carbonyl)benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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 179.8
[M+Na]+ 374.09992 188.7
[M-H]- 350.10342 184.9
[M+NH4]+ 369.14452 193.0
[M+K]+ 390.07386 184.4
[M+H-H2O]+ 334.10796 172.6
[M+HCOO]- 396.10890 198.2
[M+CH3COO]- 410.12455 212.0
[M+Na-2H]- 372.08537 178.6
[M]+ 351.11015 184.0
[M]- 351.11125 184.0
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

patents stripe