CID 45480269

1187928-52-4

Structural Information

Molecular Formula
C8H4BrNO2S
SMILES
C1=CC2=C(C=C1Br)N=C(S2)C(=O)O
InChI
InChI=1S/C8H4BrNO2S/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)
InChIKey
ZCGXSIAWVAKJGK-UHFFFAOYSA-N
Compound name
5-bromo-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

256.9146 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.92188 136.8
[M+Na]+ 279.90382 152.1
[M-H]- 255.90732 143.1
[M+NH4]+ 274.94842 159.5
[M+K]+ 295.87776 140.4
[M+H-H2O]+ 239.91186 138.2
[M+HCOO]- 301.91280 153.7
[M+CH3COO]- 315.92845 153.1
[M+Na-2H]- 277.88927 143.0
[M]+ 256.91405 159.4
[M]- 256.91515 159.4
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