CID 3049608

65047-98-5

Structural Information

Molecular Formula
C12H10Cl4N2O2
SMILES
CCOC(=O)C1=C(NC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl)CN
InChI
InChI=1S/C12H10Cl4N2O2/c1-2-20-12(19)5-4(3-17)18-11-6(5)7(13)8(14)9(15)10(11)16/h18H,2-3,17H2,1H3
InChIKey
IESJCKFYIBXVQG-UHFFFAOYSA-N
Compound name
ethyl 2-(aminomethyl)-4,5,6,7-tetrachloro-1H-indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.94965 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.95693 173.5
[M+Na]+ 376.93887 185.8
[M-H]- 352.94237 172.9
[M+NH4]+ 371.98347 188.8
[M+K]+ 392.91281 178.5
[M+H-H2O]+ 336.94691 170.3
[M+HCOO]- 398.94785 175.3
[M+CH3COO]- 412.96350 210.9
[M+Na-2H]- 374.92432 171.4
[M]+ 353.94910 178.0
[M]- 353.95020 178.0
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.