CID 57695137

1155287-27-6

Structural Information

Molecular Formula
C9H7BrN2O2S
SMILES
COC(=O)C1=CC2=C(C(=C1)Br)N=C(S2)N
InChI
InChI=1S/C9H7BrN2O2S/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3,(H2,11,12)
InChIKey
IKKRGORQBKUVHQ-UHFFFAOYSA-N
Compound name
methyl 2-amino-4-bromo-1,3-benzothiazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

285.94116 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.94844 144.7
[M+Na]+ 308.93038 159.6
[M-H]- 284.93388 151.7
[M+NH4]+ 303.97498 166.5
[M+K]+ 324.90432 147.8
[M+H-H2O]+ 268.93842 144.9
[M+HCOO]- 330.93936 162.8
[M+CH3COO]- 344.95501 195.5
[M+Na-2H]- 306.91583 149.7
[M]+ 285.94061 167.8
[M]- 285.94171 167.8
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