CID 39146803

5-methyl-4-sulfanylidene-1h,4h-thieno[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O2S2
SMILES
CC1=C(SC2=C1C(=S)NC=N2)C(=O)O
InChI
InChI=1S/C8H6N2O2S2/c1-3-4-6(13)9-2-10-7(4)14-5(3)8(11)12/h2H,1H3,(H,11,12)(H,9,10,13)
InChIKey
OBXBUTPDWFATHD-UHFFFAOYSA-N
Compound name
5-methyl-4-sulfanylidene-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.98708 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.99436 142.0
[M+Na]+ 248.97630 154.7
[M-H]- 224.97980 142.7
[M+NH4]+ 244.02090 160.6
[M+K]+ 264.95024 148.5
[M+H-H2O]+ 208.98434 137.5
[M+HCOO]- 270.98528 152.5
[M+CH3COO]- 285.00093 154.7
[M+Na-2H]- 246.96175 143.1
[M]+ 225.98653 145.4
[M]- 225.98763 145.4
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.