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 173.4
[M+Na]+ 367.97308 185.2
[M-H]- 343.97658 176.4
[M+NH4]+ 363.01768 183.9
[M+K]+ 383.94702 179.4
[M+H-H2O]+ 327.98112 161.3
[M+HCOO]- 389.98206 177.1
[M+CH3COO]- 403.99771 233.6
[M+Na-2H]- 365.95853 172.1
[M]+ 344.98331 170.1
[M]- 344.98441 170.1
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.