CID 121229235

Methyl 4-bromo-2-chloro-1,3-benzothiazole-6-carboxylate

Structural Information

Molecular Formula
C9H5BrClNO2S
SMILES
COC(=O)C1=CC2=C(C(=C1)Br)N=C(S2)Cl
InChI
InChI=1S/C9H5BrClNO2S/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3
InChIKey
PHFCEUOOJPKEGR-UHFFFAOYSA-N
Compound name
methyl 4-bromo-2-chloro-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.8913 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.898576 145.5
[M+Na]+ 327.880518 162.6
[M-H]- 303.884024 153.4
[M+NH4]+ 322.925123 168.4
[M+K]+ 343.854458 149.9
[M+H-H2O]+ 287.888560 147.5
[M+HCOO]- 349.889501 159.1
[M+CH3COO]- 363.905151 195.0
[M+Na-2H]- 325.865966 150.8
[M]+ 304.89075142 172.2
[M]- 304.89184858 172.2
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