CID 16741633

(z)-4-[5-chloro-1-[(2,6-difluorophenyl)methyl]indol-3-yl]-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C19H12ClF2NO4
SMILES
C1=CC(=C(C(=C1)F)CN2C=C(C3=C2C=CC(=C3)Cl)/C(=C/C(=O)C(=O)O)/O)F
InChI
InChI=1S/C19H12ClF2NO4/c20-10-4-5-16-11(6-10)12(17(24)7-18(25)19(26)27)8-23(16)9-13-14(21)2-1-3-15(13)22/h1-8,24H,9H2,(H,26,27)/b17-7-
InChIKey
BQELOAMCAQFXPO-IDUWFGFVSA-N
Compound name
(Z)-4-[5-chloro-1-[(2,6-difluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.0423 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04958 183.4
[M+Na]+ 414.03152 194.1
[M-H]- 390.03502 185.8
[M+NH4]+ 409.07612 196.0
[M+K]+ 430.00546 186.6
[M+H-H2O]+ 374.03956 175.3
[M+HCOO]- 436.04050 195.5
[M+CH3COO]- 450.05615 215.0
[M+Na-2H]- 412.01697 181.1
[M]+ 391.04175 186.2
[M]- 391.04285 186.2
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

No patent data available for this compound.