CID 5851439

Cinidon-ethyl

Structural Information

Molecular Formula
C19H17Cl2NO4
SMILES
CCOC(=O)/C(=C/C1=C(C=CC(=C1)N2C(=O)C3=C(C2=O)CCCC3)Cl)/Cl
InChI
InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3/b16-10-
InChIKey
NNKKTZOEKDFTBU-YBEGLDIGSA-N
Compound name
ethyl (Z)-2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

18398
Patents

393.05347 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06075 188.7
[M+Na]+ 416.04269 197.2
[M-H]- 392.04619 194.1
[M+NH4]+ 411.08729 202.9
[M+K]+ 432.01663 190.5
[M+H-H2O]+ 376.05073 182.4
[M+HCOO]- 438.05167 196.2
[M+CH3COO]- 452.06732 217.4
[M+Na-2H]- 414.02814 184.9
[M]+ 393.05292 192.3
[M]- 393.05402 192.3
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

patents stripe