CID 46937033

(5s)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-n-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide

Structural Information

Molecular Formula
C15H12F3IN2O3
SMILES
C1=CC(=C(C=C1I)F)N=C2[C@@H](C(=CC=C2C(=O)NOCCO)F)F
InChI
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/t13-/m1/s1
InChIKey
BDLJJGJCIWWATJ-CYBMUJFWSA-N
Compound name
(5S)-4,5-difluoro-6-(2-fluoro-4-iodophenyl)imino-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

451.98447 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.99175 186.5
[M+Na]+ 474.97369 187.2
[M-H]- 450.97719 182.5
[M+NH4]+ 470.01829 194.7
[M+K]+ 490.94763 188.8
[M+H-H2O]+ 434.98173 172.0
[M+HCOO]- 496.98267 202.2
[M+CH3COO]- 510.99832 223.0
[M+Na-2H]- 472.95914 174.7
[M]+ 451.98392 181.2
[M]- 451.98502 181.2
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