CID 17480730

2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid

Structural Information

Molecular Formula
C12H12N2O2S
SMILES
CC1=C(SC2=NC(=NC(=C12)C)C3CC3)C(=O)O
InChI
InChI=1S/C12H12N2O2S/c1-5-8-6(2)13-10(7-3-4-7)14-11(8)17-9(5)12(15)16/h7H,3-4H2,1-2H3,(H,15,16)
InChIKey
SQXQFDZJONADBV-UHFFFAOYSA-N
Compound name
2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06195 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06923 153.3
[M+Na]+ 271.05117 166.7
[M-H]- 247.05467 159.1
[M+NH4]+ 266.09577 166.8
[M+K]+ 287.02511 160.7
[M+H-H2O]+ 231.05921 147.2
[M+HCOO]- 293.06015 169.8
[M+CH3COO]- 307.07580 166.1
[M+Na-2H]- 269.03662 154.4
[M]+ 248.06140 160.8
[M]- 248.06250 160.8
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.