CID 2517637

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-n-[3-(trifluoromethyl)phenyl]acetamide

Structural Information

Molecular Formula
C14H10F3N3OS2
SMILES
CC(=O)N(C1=CC=CC(=C1)C(F)(F)F)C2=NC(=CS2)CN=C=S
InChI
InChI=1S/C14H10F3N3OS2/c1-9(21)20(13-19-11(7-23-13)6-18-8-22)12-4-2-3-10(5-12)14(15,16)17/h2-5,7H,6H2,1H3
InChIKey
VCJRYZDMXZVGOE-UHFFFAOYSA-N
Compound name
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.02173 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.02901 176.1
[M+Na]+ 380.01095 184.8
[M-H]- 356.01445 180.3
[M+NH4]+ 375.05555 190.8
[M+K]+ 395.98489 179.1
[M+H-H2O]+ 340.01899 165.6
[M+HCOO]- 402.01993 188.1
[M+CH3COO]- 416.03558 217.0
[M+Na-2H]- 377.99640 174.7
[M]+ 357.02118 177.0
[M]- 357.02228 177.0
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.