CID 17485410

941117-68-6

Structural Information

Molecular Formula
C10H14N2O2S
SMILES
CC1=C(C(=S)N=C(N1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C10H14N2O2S/c1-5-6(8(13)14)7(15)12-9(11-5)10(2,3)4/h1-4H3,(H,13,14)(H,11,12,15)
InChIKey
YZKGQBXEDVCEAX-UHFFFAOYSA-N
Compound name
2-tert-butyl-6-methyl-4-sulfanylidene-1H-pyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.0776 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.08488 149.3
[M+Na]+ 249.06682 158.9
[M-H]- 225.07032 148.6
[M+NH4]+ 244.11142 164.8
[M+K]+ 265.04076 154.3
[M+H-H2O]+ 209.07486 143.7
[M+HCOO]- 271.07580 160.9
[M+CH3COO]- 285.09145 184.8
[M+Na-2H]- 247.05227 150.3
[M]+ 226.07705 150.4
[M]- 226.07815 150.4
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.