CID 45051483

853407-08-6

Structural Information

Molecular Formula
C17H10BrNO4S
SMILES
C1=COC(=C1)S(=O)(=O)/C(=C/C2=CC=C(O2)C3=CC=C(C=C3)Br)/C#N
InChI
InChI=1S/C17H10BrNO4S/c18-13-5-3-12(4-6-13)16-8-7-14(23-16)10-15(11-19)24(20,21)17-2-1-9-22-17/h1-10H/b15-10+
InChIKey
FGCHEYAWYLQHML-XNTDXEJSSA-N
Compound name
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-(furan-2-ylsulfonyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.9514 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.95868 191.8
[M+Na]+ 425.94062 208.0
[M-H]- 401.94412 203.1
[M+NH4]+ 420.98522 206.4
[M+K]+ 441.91456 196.6
[M+H-H2O]+ 385.94866 185.3
[M+HCOO]- 447.94960 208.2
[M+CH3COO]- 461.96525 218.1
[M+Na-2H]- 423.92607 193.5
[M]+ 402.95085 209.4
[M]- 402.95195 209.4
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.