CID 12230876

16172-23-9

Structural Information

Molecular Formula
C9H7NOS
SMILES
C1=CC=C(C=C1)C2=CNC(=S)O2
InChI
InChI=1S/C9H7NOS/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey
OKGRCDVKEPEXFQ-UHFFFAOYSA-N
Compound name
5-phenyl-3H-1,3-oxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

177.02484 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.032116 132.9
[M+Na]+ 200.014058 143.5
[M-H]- 176.017564 138.8
[M+NH4]+ 195.058663 152.4
[M+K]+ 215.987998 140.1
[M+H-H2O]+ 160.022100 127.2
[M+HCOO]- 222.023041 151.7
[M+CH3COO]- 236.038691 147.3
[M+Na-2H]- 197.999506 137.3
[M]+ 177.02429142 133.8
[M]- 177.02538858 133.8
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