CID 129991

Acreozast

Structural Information

Molecular Formula
C15H14ClN3O6
SMILES
CC(=O)OCC(=O)NC1=CC(=CC(=C1Cl)NC(=O)COC(=O)C)C#N
InChI
InChI=1S/C15H14ClN3O6/c1-8(20)24-6-13(22)18-11-3-10(5-17)4-12(15(11)16)19-14(23)7-25-9(2)21/h3-4H,6-7H2,1-2H3,(H,18,22)(H,19,23)
InChIKey
VNVBCWREJHKWSG-UHFFFAOYSA-N
Compound name
[2-[3-[(2-acetyloxyacetyl)amino]-2-chloro-5-cyanoanilino]-2-oxoethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

47
Patents

367.0571 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06438 177.2
[M+Na]+ 390.04632 184.7
[M+NH4]+ 385.09092 177.2
[M+K]+ 406.02026 179.0
[M-H]- 366.04982 169.0
[M+Na-2H]- 388.03177 176.4
[M]+ 367.05655 174.8
[M]- 367.05765 174.8
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