CID 708870

5-chloro-2-mercaptobenzoxazole

Structural Information

Molecular Formula
C7H4ClNOS
SMILES
C1=CC2=C(C=C1Cl)NC(=S)O2
InChI
InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
InChIKey
BOBIZYYFYLLRAH-UHFFFAOYSA-N
Compound name
5-chloro-3H-1,3-benzoxazole-2-thione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

241
Patents

184.97021 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.977486 130.4
[M+Na]+ 207.959428 144.3
[M-H]- 183.962934 134.6
[M+NH4]+ 203.004033 152.2
[M+K]+ 223.933368 139.6
[M+H-H2O]+ 167.967470 126.7
[M+HCOO]- 229.968411 144.9
[M+CH3COO]- 243.984061 145.7
[M+Na-2H]- 205.944876 136.3
[M]+ 184.96966142 135.6
[M]- 184.97075858 135.6
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