CID 3087885

116736-25-5

Structural Information

Molecular Formula
C27H26Br2N2O3S
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C3=CC=C(C=C3)Br)CSC4=CC=CC=C4
InChI
InChI=1S/C27H26Br2N2O3S/c1-4-34-27(33)25-23(16-35-19-8-6-5-7-9-19)31(18-12-10-17(28)11-13-18)22-14-21(29)26(32)20(24(22)25)15-30(2)3/h5-14,32H,4,15-16H2,1-3H3
InChIKey
QWYISRAGYUMLAN-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-1-(4-bromophenyl)-4-[(dimethylamino)methyl]-5-hydroxy-2-(phenylsulfanylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.0031 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.01038 205.9
[M+Na]+ 638.99232 215.0
[M-H]- 614.99582 217.1
[M+NH4]+ 634.03692 216.3
[M+K]+ 654.96626 199.8
[M+H-H2O]+ 599.00036 211.8
[M+HCOO]- 661.00130 216.0
[M+CH3COO]- 675.01695 250.6
[M+Na-2H]- 636.97777 205.3
[M]+ 616.00255 246.0
[M]- 616.00365 246.0
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.