CID 62086517

2-isopropyl-5-(phenylthio)pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
CC(C)C1=NC=C(C(=N1)C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C14H14N2O2S/c1-9(2)13-15-8-11(12(16-13)14(17)18)19-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,17,18)
InChIKey
HPBXSECKFMAAGS-UHFFFAOYSA-N
Compound name
5-phenylsulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0776 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08488 160.4
[M+Na]+ 297.06682 168.3
[M-H]- 273.07032 163.4
[M+NH4]+ 292.11142 173.6
[M+K]+ 313.04076 163.5
[M+H-H2O]+ 257.07486 152.2
[M+HCOO]- 319.07580 174.1
[M+CH3COO]- 333.09145 195.8
[M+Na-2H]- 295.05227 161.6
[M]+ 274.07705 162.5
[M]- 274.07815 162.5
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.