CID 64308452

2-(5-bromothiophen-2-yl)pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula
C9H5BrN2O2S
SMILES
C1=C(SC(=C1)Br)C2=NC=C(C=N2)C(=O)O
InChI
InChI=1S/C9H5BrN2O2S/c10-7-2-1-6(15-7)8-11-3-5(4-12-8)9(13)14/h1-4H,(H,13,14)
InChIKey
VNZVRPJDKCJJEH-UHFFFAOYSA-N
Compound name
2-(5-bromothiophen-2-yl)pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.9255 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.932776 142.9
[M+Na]+ 306.914718 156.8
[M-H]- 282.918224 149.8
[M+NH4]+ 301.959323 162.0
[M+K]+ 322.888658 144.9
[M+H-H2O]+ 266.922760 143.0
[M+HCOO]- 328.923701 158.6
[M+CH3COO]- 342.939351 158.1
[M+Na-2H]- 304.900166 147.1
[M]+ 283.92495142 163.7
[M]- 283.92604858 163.7
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.