CID 131411

Arbidol

Structural Information

Molecular Formula
C22H25BrN2O3S
SMILES
CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CC=C3
InChI
InChI=1S/C22H25BrN2O3S/c1-5-28-22(27)20-18(13-29-14-9-7-6-8-10-14)25(4)17-11-16(23)21(26)15(19(17)20)12-24(2)3/h6-11,26H,5,12-13H2,1-4H3
InChIKey
KCFYEAOKVJSACF-UHFFFAOYSA-N
Compound name
ethyl 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

290
References

9094
Patents

476.07693 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.08421 199.7
[M+Na]+ 499.06615 211.4
[M-H]- 475.06965 209.2
[M+NH4]+ 494.11075 214.3
[M+K]+ 515.04009 198.8
[M+H-H2O]+ 459.07419 197.8
[M+HCOO]- 521.07513 214.4
[M+CH3COO]- 535.09078 234.2
[M+Na-2H]- 497.05160 198.9
[M]+ 476.07638 227.2
[M]- 476.07748 227.2
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