CID 3066914

2(3h)-benzothiazolone, 5-chloro-6-methoxy-

Structural Information

Molecular Formula
C8H6ClNO2S
SMILES
COC1=C(C=C2C(=C1)SC(=O)N2)Cl
InChI
InChI=1S/C8H6ClNO2S/c1-12-6-3-7-5(2-4(6)9)10-8(11)13-7/h2-3H,1H3,(H,10,11)
InChIKey
HEIQAZAOOSKTDR-UHFFFAOYSA-N
Compound name
5-chloro-6-methoxy-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

214.98077 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.98805 138.2
[M+Na]+ 237.96999 152.0
[M-H]- 213.97349 141.9
[M+NH4]+ 233.01459 160.1
[M+K]+ 253.94393 146.7
[M+H-H2O]+ 197.97803 134.2
[M+HCOO]- 259.97897 153.3
[M+CH3COO]- 273.99462 153.0
[M+Na-2H]- 235.95544 142.4
[M]+ 214.98022 145.1
[M]- 214.98132 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

literature stripe

Patent stripe

patents stripe