CID 257764

Nsc86309

Structural Information

Molecular Formula
C18H12Cl4N2O4
SMILES
C1=CC(=C(C=C1NC(=O)OCC#CCOC(=O)NC2=CC(=C(C=C2)Cl)Cl)Cl)Cl
InChI
InChI=1S/C18H12Cl4N2O4/c19-13-5-3-11(9-15(13)21)23-17(25)27-7-1-2-8-28-18(26)24-12-4-6-14(20)16(22)10-12/h3-6,9-10H,7-8H2,(H,23,25)(H,24,26)
InChIKey
ISOMQUBPJBCDST-UHFFFAOYSA-N
Compound name
4-[(3,4-dichlorophenyl)carbamoyloxy]but-2-ynyl N-(3,4-dichlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.9551 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.96238 197.7
[M+Na]+ 482.94432 208.3
[M-H]- 458.94782 199.5
[M+NH4]+ 477.98892 206.5
[M+K]+ 498.91826 200.2
[M+H-H2O]+ 442.95236 187.8
[M+HCOO]- 504.95330 198.2
[M+CH3COO]- 518.96895 231.1
[M+Na-2H]- 480.92977 195.3
[M]+ 459.95455 197.9
[M]- 459.95565 197.9
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

No patent data available for this compound.