CID 6448295

85293-41-0

Structural Information

Molecular Formula
C11H7F3O3
SMILES
C1=CC(=CC=C1C(=O)/C=C/C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H7F3O3/c12-11(13,14)8-3-1-7(2-4-8)9(15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+
InChIKey
GTEGXWRXDLLGGZ-AATRIKPKSA-N
Compound name
(E)-4-oxo-4-[4-(trifluoromethyl)phenyl]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

244.03473 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.042006 146.8
[M+Na]+ 267.023948 154.8
[M-H]- 243.027454 145.3
[M+NH4]+ 262.068553 163.3
[M+K]+ 282.997888 151.4
[M+H-H2O]+ 227.031990 138.9
[M+HCOO]- 289.032931 163.7
[M+CH3COO]- 303.048581 188.2
[M+Na-2H]- 265.009396 149.4
[M]+ 244.03418142 142.6
[M]- 244.03527858 142.6
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

patents stripe