CID 3087887

116736-26-6

Structural Information

Molecular Formula
C27H26BrClN2O3S
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C3=CC=C(C=C3)Cl)CSC4=CC=CC=C4
InChI
InChI=1S/C27H26BrClN2O3S/c1-4-34-27(33)25-23(16-35-19-8-6-5-7-9-19)31(18-12-10-17(29)11-13-18)22-14-21(28)26(32)20(24(22)25)15-30(2)3/h5-14,32H,4,15-16H2,1-3H3
InChIKey
MFLYOUKVIZITHP-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-1-(4-chlorophenyl)-4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.0536 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.06088 218.9
[M+Na]+ 595.04282 225.1
[M+NH4]+ 590.08742 222.8
[M+K]+ 611.01676 221.9
[M-H]- 571.04632 223.5
[M+Na-2H]- 593.02827 223.1
[M]+ 572.05305 220.8
[M]- 572.05415 220.8
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.