CID 134168

Ns00122248

Structural Information

Molecular Formula
C12H14N2O3S
SMILES
CC1=CSC2=C1C(=O)N=C(N2CC(C)C)C(=O)O
InChI
InChI=1S/C12H14N2O3S/c1-6(2)4-14-9(12(16)17)13-10(15)8-7(3)5-18-11(8)14/h5-6H,4H2,1-3H3,(H,16,17)
InChIKey
ILANNHKYENEETR-UHFFFAOYSA-N
Compound name
5-methyl-1-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.0725 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.079776 156.8
[M+Na]+ 289.061718 168.3
[M-H]- 265.065224 159.0
[M+NH4]+ 284.106323 174.3
[M+K]+ 305.035658 164.5
[M+H-H2O]+ 249.069760 151.0
[M+HCOO]- 311.070701 172.1
[M+CH3COO]- 325.086351 195.0
[M+Na-2H]- 287.047166 156.7
[M]+ 266.07195142 163.6
[M]- 266.07304858 163.6
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.