CID 3049609

65048-02-4

Structural Information

Molecular Formula
C14H14Cl4N2O2
SMILES
CCN1C(=C(C2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)C(=O)OCC)CN
InChI
InChI=1S/C14H14Cl4N2O2/c1-3-20-6(5-19)7(14(21)22-4-2)8-9(15)10(16)11(17)12(18)13(8)20/h3-5,19H2,1-2H3
InChIKey
UIKGCIWRNVVQNY-UHFFFAOYSA-N
Compound name
ethyl 2-(aminomethyl)-4,5,6,7-tetrachloro-1-ethylindole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.98093 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.98821 182.9
[M+Na]+ 404.97015 195.6
[M-H]- 380.97365 183.6
[M+NH4]+ 400.01475 198.1
[M+K]+ 420.94409 188.6
[M+H-H2O]+ 364.97819 179.2
[M+HCOO]- 426.97913 185.4
[M+CH3COO]- 440.99478 219.6
[M+Na-2H]- 402.95560 179.6
[M]+ 381.98038 190.1
[M]- 381.98148 190.1
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.