CID 4520015

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

Structural Information

Molecular Formula
C15H15N3OS2
SMILES
CC1=CC(=C(C=C1)N(C2=NC(=CS2)CN=C=S)C(=O)C)C
InChI
InChI=1S/C15H15N3OS2/c1-10-4-5-14(11(2)6-10)18(12(3)19)15-17-13(8-21-15)7-16-9-20/h4-6,8H,7H2,1-3H3
InChIKey
OHZHRRZVLYRDNT-UHFFFAOYSA-N
Compound name
N-(2,4-dimethylphenyl)-N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.06564 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07292 173.1
[M+Na]+ 340.05486 181.9
[M-H]- 316.05836 181.6
[M+NH4]+ 335.09946 189.9
[M+K]+ 356.02880 176.7
[M+H-H2O]+ 300.06290 165.1
[M+HCOO]- 362.06384 189.2
[M+CH3COO]- 376.07949 213.6
[M+Na-2H]- 338.04031 171.1
[M]+ 317.06509 178.4
[M]- 317.06619 178.4
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.