CID 497461

4-[(1,3-benzoxazol-2-ylsulfanyl)methyl]benzonitrile

Structural Information

Molecular Formula
C15H10N2OS
SMILES
C1=CC=C2C(=C1)N=C(O2)SCC3=CC=C(C=C3)C#N
InChI
InChI=1S/C15H10N2OS/c16-9-11-5-7-12(8-6-11)10-19-15-17-13-3-1-2-4-14(13)18-15/h1-8H,10H2
InChIKey
CETJKLXDCSXDJO-UHFFFAOYSA-N
Compound name
4-(1,3-benzoxazol-2-ylsulfanylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

266.0514 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.05868 164.0
[M+Na]+ 289.04062 178.0
[M-H]- 265.04412 170.3
[M+NH4]+ 284.08522 179.9
[M+K]+ 305.01456 171.5
[M+H-H2O]+ 249.04866 150.3
[M+HCOO]- 311.04960 179.7
[M+CH3COO]- 325.06525 175.7
[M+Na-2H]- 287.02607 168.1
[M]+ 266.05085 164.2
[M]- 266.05195 164.2
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.