CID 826745

61727-07-9

Structural Information

Molecular Formula
C12H10N2O2S2
SMILES
CSC1=NC=C(C(=N1)C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C12H10N2O2S2/c1-17-12-13-7-9(10(14-12)11(15)16)18-8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
InChIKey
BGIFQPLDWJDWRQ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-phenylsulfanylpyrimidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

8
Patents

278.01837 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.025646 156.1
[M+Na]+ 301.007588 165.3
[M-H]- 277.011094 159.0
[M+NH4]+ 296.052193 169.6
[M+K]+ 316.981528 158.9
[M+H-H2O]+ 261.015630 148.7
[M+HCOO]- 323.016571 166.1
[M+CH3COO]- 337.032221 193.5
[M+Na-2H]- 298.993036 157.5
[M]+ 278.01782142 158.8
[M]- 278.01891858 158.8
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