CID 6481547

2-benzoxazoleethanethioamide, n-[(4-chlorophenyl)methyl]-a-cyano-

Structural Information

Molecular Formula
C17H12ClN3OS
SMILES
C1=CC=C2C(=C1)N=C(O2)C(C#N)C(=S)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H12ClN3OS/c18-12-7-5-11(6-8-12)10-20-17(23)13(9-19)16-21-14-3-1-2-4-15(14)22-16/h1-8,13H,10H2,(H,20,23)
InChIKey
COQBZYKHADEOCM-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-yl)-N-[(4-chlorophenyl)methyl]-2-cyanoethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

341.03897 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04625 187.1
[M+Na]+ 364.02819 199.3
[M-H]- 340.03169 192.8
[M+NH4]+ 359.07279 200.3
[M+K]+ 380.00213 191.5
[M+H-H2O]+ 324.03623 173.3
[M+HCOO]- 386.03717 196.9
[M+CH3COO]- 400.05282 196.4
[M+Na-2H]- 362.01364 188.0
[M]+ 341.03842 187.3
[M]- 341.03952 187.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.