CID 60111611

3-(4-bromophenyl)isothiazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H6BrNO2S
SMILES
C1=CC(=CC=C1C2=NSC(=C2)C(=O)O)Br
InChI
InChI=1S/C10H6BrNO2S/c11-7-3-1-6(2-4-7)8-5-9(10(13)14)15-12-8/h1-5H,(H,13,14)
InChIKey
ULGBCTRYRSFAMR-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1,2-thiazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

282.93027 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.93755 145.3
[M+Na]+ 305.91949 158.7
[M-H]- 281.92299 153.3
[M+NH4]+ 300.96409 165.7
[M+K]+ 321.89343 146.8
[M+H-H2O]+ 265.92753 145.8
[M+HCOO]- 327.92847 161.8
[M+CH3COO]- 341.94412 190.1
[M+Na-2H]- 303.90494 148.9
[M]+ 282.92972 166.0
[M]- 282.93082 166.0
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