CID 3050949

Brn 2674223

Structural Information

Molecular Formula
C13H10Cl3N3O2
SMILES
CCCCNC(=O)OC1=C(C(=C(C(=C1Cl)Cl)C#N)Cl)C#N
InChI
InChI=1S/C13H10Cl3N3O2/c1-2-3-4-19-13(20)21-12-8(6-18)9(14)7(5-17)10(15)11(12)16/h2-4H2,1H3,(H,19,20)
InChIKey
PXCRAZNBLJROGB-UHFFFAOYSA-N
Compound name
(2,3,5-trichloro-4,6-dicyanophenyl) N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.98386 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.99114 176.6
[M+Na]+ 367.97308 185.6
[M+NH4]+ 363.01768 177.0
[M+K]+ 383.94702 175.6
[M-H]- 343.97658 167.4
[M+Na-2H]- 365.95853 175.7
[M]+ 344.98331 174.6
[M]- 344.98441 174.6
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.