CID 25219179

1071328-98-7

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1=CC2=C(C=C1CO)NC(=S)O2
InChI
InChI=1S/C8H7NO2S/c10-4-5-1-2-7-6(3-5)9-8(12)11-7/h1-3,10H,4H2,(H,9,12)
InChIKey
XSTFYMGUAGPERN-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

181.01974 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 131.9
[M+Na]+ 204.00896 144.1
[M-H]- 180.01246 134.7
[M+NH4]+ 199.05356 152.2
[M+K]+ 219.98290 140.3
[M+H-H2O]+ 164.01700 127.4
[M+HCOO]- 226.01794 149.5
[M+CH3COO]- 240.03359 146.3
[M+Na-2H]- 201.99441 137.6
[M]+ 181.01919 135.3
[M]- 181.02029 135.3
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

patents stripe