CID 4452239

51793-93-2

Structural Information

Molecular Formula
C7H4ClNOS
SMILES
C1=CC2=C(C(=C1)Cl)OC(=S)N2
InChI
InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H,9,11)
InChIKey
XXRDNTGJMQMSLW-UHFFFAOYSA-N
Compound name
7-chloro-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

184.97021 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.97749 132.1
[M+Na]+ 207.95943 147.6
[M+NH4]+ 203.00403 142.2
[M+K]+ 223.93337 140.1
[M-H]- 183.96293 135.6
[M+Na-2H]- 205.94488 138.3
[M]+ 184.96966 136.2
[M]- 184.97076 136.2
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