CID 135462270

112811-70-8

Structural Information

Molecular Formula
C16H16F3NO4
SMILES
CCOC(=O)/C(=C(/C1=CC(=C(C(=C1F)OC)F)F)\O)/C=NC2CC2
InChI
InChI=1S/C16H16F3NO4/c1-3-24-16(22)10(7-20-8-4-5-8)14(21)9-6-11(17)13(19)15(23-2)12(9)18/h6-8,21H,3-5H2,1-2H3/b14-10-,20-7?
InChIKey
BDSKUVJINADHEK-QBPWSTPFSA-N
Compound name
ethyl (Z)-2-(cyclopropyliminomethyl)-3-hydroxy-3-(2,4,5-trifluoro-3-methoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

343.10315 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11043 167.5
[M+Na]+ 366.09237 176.4
[M-H]- 342.09587 171.3
[M+NH4]+ 361.13697 176.3
[M+K]+ 382.06631 171.6
[M+H-H2O]+ 326.10041 157.8
[M+HCOO]- 388.10135 186.5
[M+CH3COO]- 402.11700 216.9
[M+Na-2H]- 364.07782 165.5
[M]+ 343.10260 170.2
[M]- 343.10370 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe