CID 3033576

73713-92-5

Structural Information

Molecular Formula
C7H5NO2S
SMILES
C1=CC(=C2C(=C1)OC(=S)N2)O
InChI
InChI=1S/C7H5NO2S/c9-4-2-1-3-5-6(4)8-7(11)10-5/h1-3,9H,(H,8,11)
InChIKey
VNDCJUYCWFLPPM-UHFFFAOYSA-N
Compound name
4-hydroxy-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

38
Patents

167.0041 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.01138 127.3
[M+Na]+ 189.99332 140.0
[M-H]- 165.99682 130.3
[M+NH4]+ 185.03792 148.2
[M+K]+ 205.96726 136.4
[M+H-H2O]+ 150.00136 123.1
[M+HCOO]- 212.00230 145.2
[M+CH3COO]- 226.01795 142.2
[M+Na-2H]- 187.97877 133.5
[M]+ 167.00355 130.4
[M]- 167.00465 130.4
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