CID 65127878

2-[(ethylsulfanyl)methyl]pyrimidine-4-carboxylic acid

Structural Information

Molecular Formula
C8H10N2O2S
SMILES
CCSCC1=NC=CC(=N1)C(=O)O
InChI
InChI=1S/C8H10N2O2S/c1-2-13-5-7-9-4-3-6(10-7)8(11)12/h3-4H,2,5H2,1H3,(H,11,12)
InChIKey
VEKYMMJSRLTDSI-UHFFFAOYSA-N
Compound name
2-(ethylsulfanylmethyl)pyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.0463 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.053576 140.1
[M+Na]+ 221.035518 148.6
[M-H]- 197.039024 140.0
[M+NH4]+ 216.080123 156.7
[M+K]+ 237.009458 145.5
[M+H-H2O]+ 181.043560 133.2
[M+HCOO]- 243.044501 155.3
[M+CH3COO]- 257.060151 180.0
[M+Na-2H]- 219.020966 143.1
[M]+ 198.04575142 142.8
[M]- 198.04684858 142.8
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.