CID 66912148

90225-03-9

Structural Information

Molecular Formula
C9H6ClNO2S
SMILES
COC(=O)C1=CC2=C(C=C1)SC(=N2)Cl
InChI
InChI=1S/C9H6ClNO2S/c1-13-8(12)5-2-3-7-6(4-5)11-9(10)14-7/h2-4H,1H3
InChIKey
BYLOHEPCHOXXGW-UHFFFAOYSA-N
Compound name
methyl 2-chloro-1,3-benzothiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

226.98077 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.988046 142.8
[M+Na]+ 249.969988 155.6
[M-H]- 225.973494 147.6
[M+NH4]+ 245.014593 164.7
[M+K]+ 265.943928 151.4
[M+H-H2O]+ 209.978030 138.2
[M+HCOO]- 271.978971 158.2
[M+CH3COO]- 285.994621 184.3
[M+Na-2H]- 247.955436 146.5
[M]+ 226.98022142 150.9
[M]- 226.98131858 150.9
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

patents stripe