CID 445771

3-(4-amino-2-trifluoromethyl-pyrimidin-5-ylmethyl)-4-methyl-5-(2-phosphonatooxy-ethyl)-thiazol-3-ium

Structural Information

Molecular Formula
C12H15F3N4O4PS
SMILES
CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C(F)(F)F)CCOP(=O)(O)O
InChI
InChI=1S/C12H14F3N4O4PS/c1-7-9(2-3-23-24(20,21)22)25-6-19(7)5-8-4-17-11(12(13,14)15)18-10(8)16/h4,6H,2-3,5H2,1H3,(H3-,16,17,18,20,21,22)/p+1
InChIKey
ZIBIECXVPMYJCV-UHFFFAOYSA-O
Compound name
2-[3-[[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

399.05038 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05766 179.6
[M+Na]+ 422.03960 187.4
[M-H]- 398.04310 175.9
[M+NH4]+ 417.08420 187.5
[M+K]+ 438.01354 177.3
[M+H-H2O]+ 382.04764 169.8
[M+HCOO]- 444.04858 193.4
[M+CH3COO]- 458.06423 207.5
[M+Na-2H]- 420.02505 181.0
[M]+ 399.04983 177.6
[M]- 399.05093 177.6
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

patents stripe