CID 1252264

Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate

Structural Information

Molecular Formula
C19H18BrNO3S
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CSC3=CC=CC=C3
InChI
InChI=1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
InChIKey
DAFNNZWQTJQQAP-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

419.01907 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.02635 183.6
[M+Na]+ 442.00829 197.0
[M-H]- 418.01179 192.3
[M+NH4]+ 437.05289 200.1
[M+K]+ 457.98223 183.9
[M+H-H2O]+ 402.01633 183.1
[M+HCOO]- 464.01727 198.3
[M+CH3COO]- 478.03292 217.2
[M+Na-2H]- 439.99374 184.7
[M]+ 419.01852 209.5
[M]- 419.01962 209.5
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

patents stripe