CID 20986522

2-(5-bromo-2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H8BrNO3S
SMILES
COC1=C(C=C(C=C1)Br)C2=NC(=CS2)C(=O)O
InChI
InChI=1S/C11H8BrNO3S/c1-16-9-3-2-6(12)4-7(9)10-13-8(5-17-10)11(14)15/h2-5H,1H3,(H,14,15)
InChIKey
XHYRHIOGODKQLC-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-methoxyphenyl)-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.94083 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.94811 152.1
[M+Na]+ 335.93005 165.5
[M-H]- 311.93355 160.2
[M+NH4]+ 330.97465 171.4
[M+K]+ 351.90399 153.8
[M+H-H2O]+ 295.93809 152.3
[M+HCOO]- 357.93903 168.4
[M+CH3COO]- 371.95468 195.9
[M+Na-2H]- 333.91550 154.7
[M]+ 312.94028 174.7
[M]- 312.94138 174.7
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

No patent data available for this compound.