CID 2517629

N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-n-(2,4,6-trimethylphenyl)acetamide

Structural Information

Molecular Formula
C16H17N3OS2
SMILES
CC1=CC(=C(C(=C1)C)N(C2=NC(=CS2)CN=C=S)C(=O)C)C
InChI
InChI=1S/C16H17N3OS2/c1-10-5-11(2)15(12(3)6-10)19(13(4)20)16-18-14(8-22-16)7-17-9-21/h5-6,8H,7H2,1-4H3
InChIKey
RAZLBWKVNMJYMA-UHFFFAOYSA-N
Compound name
N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-(2,4,6-trimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0813 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08858 176.9
[M+Na]+ 354.07052 186.0
[M-H]- 330.07402 185.5
[M+NH4]+ 349.11512 193.4
[M+K]+ 370.04446 180.6
[M+H-H2O]+ 314.07856 169.0
[M+HCOO]- 376.07950 192.6
[M+CH3COO]- 390.09515 217.7
[M+Na-2H]- 352.05597 173.9
[M]+ 331.08075 182.9
[M]- 331.08185 182.9
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.