CID 41567

55749-30-9

Structural Information

Molecular Formula
C8H10N2O2S
SMILES
CC1=CC(=NC(=N1)SCC(=O)O)C
InChI
InChI=1S/C8H10N2O2S/c1-5-3-6(2)10-8(9-5)13-4-7(11)12/h3H,4H2,1-2H3,(H,11,12)
InChIKey
ZISGTWODACVVLQ-UHFFFAOYSA-N
Compound name
2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

13
Patents

198.0463 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05358 139.8
[M+Na]+ 221.03552 149.1
[M-H]- 197.03902 140.1
[M+NH4]+ 216.08012 156.7
[M+K]+ 237.00946 146.1
[M+H-H2O]+ 181.04356 133.2
[M+HCOO]- 243.04450 154.9
[M+CH3COO]- 257.06015 181.2
[M+Na-2H]- 219.02097 142.1
[M]+ 198.04575 142.9
[M]- 198.04685 142.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe