CID 98782

((4-methylpyrimidin-2-yl)thio)acetic acid

Structural Information

Molecular Formula
C7H8N2O2S
SMILES
CC1=NC(=NC=C1)SCC(=O)O
InChI
InChI=1S/C7H8N2O2S/c1-5-2-3-8-7(9-5)12-4-6(10)11/h2-3H,4H2,1H3,(H,10,11)
InChIKey
CGMJQRAIQBSTCC-UHFFFAOYSA-N
Compound name
2-(4-methylpyrimidin-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

54
Patents

184.03065 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03793 135.7
[M+Na]+ 207.01987 144.6
[M-H]- 183.02337 135.8
[M+NH4]+ 202.06447 152.8
[M+K]+ 222.99381 141.8
[M+H-H2O]+ 167.02791 129.0
[M+HCOO]- 229.02885 151.2
[M+CH3COO]- 243.04450 177.0
[M+Na-2H]- 205.00532 139.2
[M]+ 184.03010 138.0
[M]- 184.03120 138.0
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