CID 46911879

90792-69-1

Structural Information

Molecular Formula
C9H6ClNO2S
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(S2)Cl
InChI
InChI=1S/C9H6ClNO2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3
InChIKey
HSTWZXJDEICJAL-UHFFFAOYSA-N
Compound name
methyl 2-chloro-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

226.98077 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.98805 142.8
[M+Na]+ 249.96999 155.6
[M-H]- 225.97349 147.6
[M+NH4]+ 245.01459 164.7
[M+K]+ 265.94393 151.4
[M+H-H2O]+ 209.97803 138.2
[M+HCOO]- 271.97897 158.2
[M+CH3COO]- 285.99462 184.3
[M+Na-2H]- 247.95544 146.5
[M]+ 226.98022 150.9
[M]- 226.98132 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