CID 2776547

194491-44-6

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1=CSC(=C1)C2=CC(=NO2)CO
InChI
InChI=1S/C8H7NO2S/c10-5-6-4-7(11-9-6)8-2-1-3-12-8/h1-4,10H,5H2
InChIKey
HUAGDHXVPCSWLD-UHFFFAOYSA-N
Compound name
(5-thiophen-2-yl-1,2-oxazol-3-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
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 133.4
[M+Na]+ 204.008958 145.0
[M-H]- 180.012464 140.0
[M+NH4]+ 199.053563 154.8
[M+K]+ 219.982898 143.4
[M+H-H2O]+ 164.017000 128.4
[M+HCOO]- 226.017941 154.9
[M+CH3COO]- 240.033591 148.8
[M+Na-2H]- 201.994406 136.8
[M]+ 181.01919142 138.5
[M]- 181.02028858 138.5
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