CID 11624954

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

Structural Information

Molecular Formula
C19H13ClFNO4
SMILES
C1=CC(=CC=C1CN2C=C(C3=C2C=CC(=C3)Cl)/C(=C/C(=O)C(=O)O)/O)F
InChI
InChI=1S/C19H13ClFNO4/c20-12-3-6-16-14(7-12)15(17(23)8-18(24)19(25)26)10-22(16)9-11-1-4-13(21)5-2-11/h1-8,10,23H,9H2,(H,25,26)/b17-8-
InChIKey
RLZOCCDYGUIPOU-IUXPMGMMSA-N
Compound name
(Z)-4-[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

373.05173 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.05901 181.4
[M+Na]+ 396.04095 191.1
[M-H]- 372.04445 184.8
[M+NH4]+ 391.08555 194.5
[M+K]+ 412.01489 184.0
[M+H-H2O]+ 356.04899 173.9
[M+HCOO]- 418.04993 194.5
[M+CH3COO]- 432.06558 211.0
[M+Na-2H]- 394.02640 180.3
[M]+ 373.05118 184.7
[M]- 373.05228 184.7
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.