CID 46398

64037-25-8

Structural Information

Molecular Formula
C8H6ClNOS
SMILES
CSC1=NC2=C(O1)C=CC(=C2)Cl
InChI
InChI=1S/C8H6ClNOS/c1-12-8-10-6-4-5(9)2-3-7(6)11-8/h2-4H,1H3
InChIKey
DDQGNGANBLTNFD-UHFFFAOYSA-N
Compound name
5-chloro-2-methylsulfanyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

198.98586 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.993136 135.0
[M+Na]+ 221.975078 148.6
[M-H]- 197.978584 140.5
[M+NH4]+ 217.019683 157.0
[M+K]+ 237.949018 145.3
[M+H-H2O]+ 181.983120 130.8
[M+HCOO]- 243.984061 150.5
[M+CH3COO]- 257.999711 150.5
[M+Na-2H]- 219.960526 140.9
[M]+ 198.98531142 143.1
[M]- 198.98640858 143.1
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