CID 3032663

17371-99-2

Structural Information

Molecular Formula
C13H9NOS
SMILES
C1=CC=C(C=C1)C2=CC3=C(C=C2)OC(=S)N3
InChI
InChI=1S/C13H9NOS/c16-13-14-11-8-10(6-7-12(11)15-13)9-4-2-1-3-5-9/h1-8H,(H,14,16)
InChIKey
QKLMWNVNJBXKRG-UHFFFAOYSA-N
Compound name
5-phenyl-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

127
Patents

227.04048 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.047756 145.1
[M+Na]+ 250.029698 157.6
[M-H]- 226.033204 152.4
[M+NH4]+ 245.074303 164.1
[M+K]+ 266.003638 152.4
[M+H-H2O]+ 210.037740 139.3
[M+HCOO]- 272.038681 164.1
[M+CH3COO]- 286.054331 159.4
[M+Na-2H]- 248.015146 150.9
[M]+ 227.03993142 148.3
[M]- 227.04102858 148.3
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

patents stripe