CID 2772389

49559-83-3

Structural Information

Molecular Formula
C8H7NO2S
SMILES
COC1=CC2=C(C=C1)OC(=S)N2
InChI
InChI=1S/C8H7NO2S/c1-10-5-2-3-7-6(4-5)9-8(12)11-7/h2-4H,1H3,(H,9,12)
InChIKey
QGTUVLRFJOUWBN-UHFFFAOYSA-N
Compound name
5-methoxy-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

153
Patents

181.01974 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.027016 131.5
[M+Na]+ 204.008958 144.2
[M-H]- 180.012464 135.8
[M+NH4]+ 199.053563 152.6
[M+K]+ 219.982898 141.4
[M+H-H2O]+ 164.017000 126.8
[M+HCOO]- 226.017941 150.7
[M+CH3COO]- 240.033591 146.7
[M+Na-2H]- 201.994406 137.6
[M]+ 181.01919142 136.8
[M]- 181.02028858 136.8
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