CID 16727899

5-(4-iodo-2-methyl-anilino)-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H8IN3OS
SMILES
CC1=C(C=CC(=C1)I)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C11H8IN3OS/c1-6-4-7(12)2-3-9(6)14-11-8(5-13)10(16)15-17-11/h2-4,14H,1H3,(H,15,16)
InChIKey
HISQVTMCTBKKJU-UHFFFAOYSA-N
Compound name
5-(4-iodo-2-methylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.94327 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.95055 170.0
[M+Na]+ 379.93249 175.6
[M-H]- 355.93599 168.1
[M+NH4]+ 374.97709 181.6
[M+K]+ 395.90643 175.1
[M+H-H2O]+ 339.94053 153.8
[M+HCOO]- 401.94147 181.2
[M+CH3COO]- 415.95712 209.5
[M+Na-2H]- 377.91794 159.6
[M]+ 356.94272 163.8
[M]- 356.94382 163.8
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.