CID 6481546

2-benzoxazoleethanethioamide, a-cyano-n-(phenylmethyl)-

Structural Information

Molecular Formula
C17H13N3OS
SMILES
C1=CC=C(C=C1)CNC(=S)C(C#N)C2=NC3=CC=CC=C3O2
InChI
InChI=1S/C17H13N3OS/c18-10-13(16-20-14-8-4-5-9-15(14)21-16)17(22)19-11-12-6-2-1-3-7-12/h1-9,13H,11H2,(H,19,22)
InChIKey
JYCAVQKYPCAMKW-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-yl)-N-benzyl-2-cyanoethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.07794 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.08522 180.0
[M+Na]+ 330.06716 190.7
[M-H]- 306.07066 185.4
[M+NH4]+ 325.11176 193.3
[M+K]+ 346.04110 184.3
[M+H-H2O]+ 290.07520 165.3
[M+HCOO]- 352.07614 193.9
[M+CH3COO]- 366.09179 189.4
[M+Na-2H]- 328.05261 182.0
[M]+ 307.07739 177.8
[M]- 307.07849 177.8
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.