CID 46248683

Sec inhibitor kl-1

Structural Information

Molecular Formula
C18H16ClNO4
SMILES
CC1=C(C=C(C=C1)Cl)NC(=O)C(=O)/C=C(/C2=CC(=CC=C2)OC)\O
InChI
InChI=1S/C18H16ClNO4/c1-11-6-7-13(19)9-15(11)20-18(23)17(22)10-16(21)12-4-3-5-14(8-12)24-2/h3-10,21H,1-2H3,(H,20,23)/b16-10-
InChIKey
ARTVILCEXNCVIN-YBEGLDIGSA-N
Compound name
(Z)-N-(5-chloro-2-methylphenyl)-4-hydroxy-4-(3-methoxyphenyl)-2-oxobut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

345.07678 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.08406 178.2
[M+Na]+ 368.06600 190.6
[M+NH4]+ 363.11060 184.1
[M+K]+ 384.03994 184.7
[M-H]- 344.06950 180.7
[M+Na-2H]- 366.05145 184.2
[M]+ 345.07623 180.7
[M]- 345.07733 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe