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]+ 284.93278 142.9
[M+Na]+ 306.91472 156.8
[M-H]- 282.91822 149.8
[M+NH4]+ 301.95932 162.0
[M+K]+ 322.88866 144.9
[M+H-H2O]+ 266.92276 143.0
[M+HCOO]- 328.92370 158.6
[M+CH3COO]- 342.93935 158.1
[M+Na-2H]- 304.90017 147.1
[M]+ 283.92495 163.7
[M]- 283.92605 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.