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]+ 305.89858 145.5
[M+Na]+ 327.88052 162.6
[M-H]- 303.88402 153.4
[M+NH4]+ 322.92512 168.4
[M+K]+ 343.85446 149.9
[M+H-H2O]+ 287.88856 147.5
[M+HCOO]- 349.88950 159.1
[M+CH3COO]- 363.90515 195.0
[M+Na-2H]- 325.86597 150.8
[M]+ 304.89075 172.2
[M]- 304.89185 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