CID 3072314

141599-50-0

Structural Information

Molecular Formula
C20H23BrN2O3S2
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CSC=C3
InChI
InChI=1S/C20H23BrN2O3S2/c1-5-26-20(25)18-16(11-28-12-6-7-27-10-12)23(4)15-8-14(21)19(24)13(17(15)18)9-22(2)3/h6-8,10,24H,5,9,11H2,1-4H3
InChIKey
LJECYISEUVKVSC-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(thiophen-3-ylsulfanylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

482.03336 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.04064 192.9
[M+Na]+ 505.02258 206.2
[M-H]- 481.02608 203.0
[M+NH4]+ 500.06718 209.7
[M+K]+ 520.99652 193.5
[M+H-H2O]+ 465.03062 193.3
[M+HCOO]- 527.03156 204.4
[M+CH3COO]- 541.04721 232.1
[M+Na-2H]- 503.00803 190.9
[M]+ 482.03281 221.6
[M]- 482.03391 221.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.