CID 135914977

Nt219

Structural Information

Molecular Formula
C16H14BrNO5S
SMILES
C1=CC(=C(C(=C1/C=C/C(=S)NCC2=CC(=C(C(=C2)O)O)O)Br)O)O
InChI
InChI=1S/C16H14BrNO5S/c17-14-9(1-3-10(19)16(14)23)2-4-13(24)18-7-8-5-11(20)15(22)12(21)6-8/h1-6,19-23H,7H2,(H,18,24)/b4-2+
InChIKey
XDDQKKXXQHUUHJ-DUXPYHPUSA-N
Compound name
(E)-3-(2-bromo-3,4-dihydroxyphenyl)-N-[(3,4,5-trihydroxyphenyl)methyl]prop-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

23
Patents

410.9776 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.98488 174.9
[M+Na]+ 433.96682 176.1
[M+NH4]+ 429.01142 176.4
[M+K]+ 449.94076 176.7
[M-H]- 409.97032 174.4
[M+Na-2H]- 431.95227 175.5
[M]+ 410.97705 173.9
[M]- 410.97815 173.9
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

patents stripe