CID 9796266

Isotianil

Structural Information

Molecular Formula
C11H5Cl2N3OS
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)C2=C(C(=NS2)Cl)Cl
InChI
InChI=1S/C11H5Cl2N3OS/c12-8-9(18-16-10(8)13)11(17)15-7-4-2-1-3-6(7)5-14/h1-4H,(H,15,17)
InChIKey
WLPCAERCXQSYLQ-UHFFFAOYSA-N
Compound name
3,4-dichloro-N-(2-cyanophenyl)-1,2-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

18521
Patents

296.95303 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.96031 169.9
[M+Na]+ 319.94225 183.0
[M-H]- 295.94575 174.9
[M+NH4]+ 314.98685 185.7
[M+K]+ 335.91619 175.7
[M+H-H2O]+ 279.95029 157.7
[M+HCOO]- 341.95123 177.5
[M+CH3COO]- 355.96688 180.3
[M+Na-2H]- 317.92770 169.3
[M]+ 296.95248 169.2
[M]- 296.95358 169.2
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