CID 37141

Crotonophenone, 3'-fluoro-4'-methoxy-4,4,4-trifluoro-3-trifluoromethyl-

Structural Information

Molecular Formula
C12H7F7O2
SMILES
COC1=C(C=C(C=C1)C(=O)C=C(C(F)(F)F)C(F)(F)F)F
InChI
InChI=1S/C12H7F7O2/c1-21-9-3-2-6(4-7(9)13)8(20)5-10(11(14,15)16)12(17,18)19/h2-5H,1H3
InChIKey
HWQNDBCKRDATIX-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-1-(3-fluoro-4-methoxyphenyl)-3-(trifluoromethyl)but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.03342 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.04070 160.0
[M+Na]+ 339.02264 169.5
[M-H]- 315.02614 155.1
[M+NH4]+ 334.06724 174.5
[M+K]+ 354.99658 165.5
[M+H-H2O]+ 299.03068 148.8
[M+HCOO]- 361.03162 171.7
[M+CH3COO]- 375.04727 205.1
[M+Na-2H]- 337.00809 160.3
[M]+ 316.03287 151.8
[M]- 316.03397 151.8
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.