CID 379587

Nsc664277

Structural Information

Molecular Formula
C11H9NOS
SMILES
C1COC(=N1)C2=C3C=CSC3=CC=C2
InChI
InChI=1S/C11H9NOS/c1-2-9(11-12-5-6-13-11)8-4-7-14-10(8)3-1/h1-4,7H,5-6H2
InChIKey
HDCSNPZUIUBFAK-UHFFFAOYSA-N
Compound name
2-(1-benzothiophen-4-yl)-4,5-dihydro-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.04048 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.04776 139.6
[M+Na]+ 226.02970 151.2
[M-H]- 202.03320 148.1
[M+NH4]+ 221.07430 161.9
[M+K]+ 242.00364 149.0
[M+H-H2O]+ 186.03774 134.6
[M+HCOO]- 248.03868 160.1
[M+CH3COO]- 262.05433 154.8
[M+Na-2H]- 224.01515 143.7
[M]+ 203.03993 143.9
[M]- 203.04103 143.9
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

No patent data available for this compound.