CID 745153

853347-59-8

Structural Information

Molecular Formula
C16H12BrNO3
SMILES
CCOC(=O)/C(=C/C1=CC=C(O1)C2=CC=CC=C2Br)/C#N
InChI
InChI=1S/C16H12BrNO3/c1-2-20-16(19)11(10-18)9-12-7-8-15(21-12)13-5-3-4-6-14(13)17/h3-9H,2H2,1H3/b11-9+
InChIKey
AGCKFWVOABAYBZ-PKNBQFBNSA-N
Compound name
ethyl (E)-3-[5-(2-bromophenyl)furan-2-yl]-2-cyanoprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.00006 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.00734 174.3
[M+Na]+ 367.98928 187.1
[M-H]- 343.99278 181.1
[M+NH4]+ 363.03388 189.7
[M+K]+ 383.96322 175.0
[M+H-H2O]+ 327.99732 166.1
[M+HCOO]- 389.99826 193.0
[M+CH3COO]- 404.01391 214.5
[M+Na-2H]- 365.97473 176.1
[M]+ 344.99951 188.6
[M]- 345.00061 188.6
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.