CID 132314086

2196192-94-4

Structural Information

Molecular Formula
C12H7FN2O3S2
SMILES
C1=CC(=CC=C1C2=NC3=C(C=CS3)C(=O)N2)S(=O)(=O)F
InChI
InChI=1S/C12H7FN2O3S2/c13-20(17,18)8-3-1-7(2-4-8)10-14-11(16)9-5-6-19-12(9)15-10/h1-6H,(H,14,15,16)
InChIKey
VFDQDVXUMFJCCU-UHFFFAOYSA-N
Compound name
4-(4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.98822 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.99550 164.1
[M+Na]+ 332.97744 177.8
[M-H]- 308.98094 168.1
[M+NH4]+ 328.02204 179.6
[M+K]+ 348.95138 170.5
[M+H-H2O]+ 292.98548 157.6
[M+HCOO]- 354.98642 175.5
[M+CH3COO]- 369.00207 176.1
[M+Na-2H]- 330.96289 167.7
[M]+ 309.98767 168.1
[M]- 309.98877 168.1
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.