CID 448535

5-bromo-n-[(2s)-2,3-dihydroxypropoxy]-3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]benzamide

Structural Information

Molecular Formula
C16H13BrF3IN2O4
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOC[C@H](CO)O)Br)F)F
InChI
InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)/t8-/m0/s1
InChIKey
XXSSGBYXSKOLAM-QMMMGPOBSA-N
Compound name
5-bromo-N-[(2S)-2,3-dihydroxypropoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

559.9056 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.91288 208.8
[M+Na]+ 582.89482 211.0
[M-H]- 558.89832 204.9
[M+NH4]+ 577.93942 215.0
[M+K]+ 598.86876 203.8
[M+H-H2O]+ 542.90286 199.0
[M+HCOO]- 604.90380 219.0
[M+CH3COO]- 618.91945 233.2
[M+Na-2H]- 580.88027 195.5
[M]+ 559.90505 220.3
[M]- 559.90615 220.3
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

No patent data available for this compound.