CID 7130599

3-(chloromethyl)-5-(thiophen-2-yl)-1,2-oxazole

Structural Information

Molecular Formula
C8H6ClNOS
SMILES
C1=CSC(=C1)C2=CC(=NO2)CCl
InChI
InChI=1S/C8H6ClNOS/c9-5-6-4-7(11-10-6)8-2-1-3-12-8/h1-4H,5H2
InChIKey
RKWOCISPZAHSCF-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-thiophen-2-yl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.98586 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.993136 138.0
[M+Na]+ 221.975078 150.8
[M-H]- 197.978584 145.8
[M+NH4]+ 217.019683 160.2
[M+K]+ 237.949018 147.9
[M+H-H2O]+ 181.983120 133.2
[M+HCOO]- 243.984061 155.9
[M+CH3COO]- 257.999711 153.6
[M+Na-2H]- 219.960526 140.9
[M]+ 198.98531142 145.1
[M]- 198.98640858 145.1
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.