CID 51060030

Ethyl 3-(2',4'-difluoro(1,1'-biphenyl)-4-yl)-2-butenoate

Structural Information

Molecular Formula
C18H16F2O2
SMILES
CCOC(=O)/C=C(\C)/C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C18H16F2O2/c1-3-22-18(21)10-12(2)13-4-6-14(7-5-13)16-9-8-15(19)11-17(16)20/h4-11H,3H2,1-2H3/b12-10+
InChIKey
NFDQLLITCOILEQ-ZRDIBKRKSA-N
Compound name
ethyl (E)-3-[4-(2,4-difluorophenyl)phenyl]but-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.11185 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.11913 168.1
[M+Na]+ 325.10107 176.0
[M-H]- 301.10457 172.3
[M+NH4]+ 320.14567 183.3
[M+K]+ 341.07501 171.2
[M+H-H2O]+ 285.10911 158.7
[M+HCOO]- 347.11005 187.8
[M+CH3COO]- 361.12570 205.6
[M+Na-2H]- 323.08652 168.2
[M]+ 302.11130 167.6
[M]- 302.11240 167.6
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.