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]+ 182.027016 131.9
[M+Na]+ 204.008958 144.1
[M-H]- 180.012464 134.7
[M+NH4]+ 199.053563 152.2
[M+K]+ 219.982898 140.3
[M+H-H2O]+ 164.017000 127.4
[M+HCOO]- 226.017941 149.5
[M+CH3COO]- 240.033591 146.3
[M+Na-2H]- 201.994406 137.6
[M]+ 181.01919142 135.3
[M]- 181.02028858 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