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

27
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 175.0
[M+Na]+ 433.96682 184.3
[M-H]- 409.97032 178.0
[M+NH4]+ 429.01142 186.5
[M+K]+ 449.94076 168.8
[M+H-H2O]+ 393.97486 173.3
[M+HCOO]- 455.97580 184.8
[M+CH3COO]- 469.99145 210.2
[M+Na-2H]- 431.95227 174.6
[M]+ 410.97705 192.5
[M]- 410.97815 192.5
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