CID 16727875

5-[[(4-fluoro-2-methyl-phenyl)-(o-tolyl)methyl]amino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C19H16FN3OS
SMILES
CC1=CC=CC=C1C(C2=C(C=C(C=C2)F)C)NC3=C(C(=O)NS3)C#N
InChI
InChI=1S/C19H16FN3OS/c1-11-5-3-4-6-14(11)17(15-8-7-13(20)9-12(15)2)22-19-16(10-21)18(24)23-25-19/h3-9,17,22H,1-2H3,(H,23,24)
InChIKey
CDZBJRSDOONQNH-UHFFFAOYSA-N
Compound name
5-[[(4-fluoro-2-methylphenyl)-(2-methylphenyl)methyl]amino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.09982 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10710 189.3
[M+Na]+ 376.08904 200.6
[M-H]- 352.09254 194.4
[M+NH4]+ 371.13364 201.0
[M+K]+ 392.06298 192.1
[M+H-H2O]+ 336.09708 173.8
[M+HCOO]- 398.09802 202.0
[M+CH3COO]- 412.11367 197.7
[M+Na-2H]- 374.07449 186.1
[M]+ 353.09927 184.2
[M]- 353.10037 184.2
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.