CID 11407474

Pyrimisulfan

Structural Information

Molecular Formula
C16H19F2N3O6S
SMILES
COCC1=C(C(=CC=C1)C(C2=NC(=CC(=N2)OC)OC)O)NS(=O)(=O)C(F)F
InChI
InChI=1S/C16H19F2N3O6S/c1-25-8-9-5-4-6-10(13(9)21-28(23,24)16(17)18)14(22)15-19-11(26-2)7-12(20-15)27-3/h4-7,14,16,21-22H,8H2,1-3H3
InChIKey
NTBVTCXMRYKRTB-UHFFFAOYSA-N
Compound name
N-[2-[(4,6-dimethoxypyrimidin-2-yl)-hydroxymethyl]-6-(methoxymethyl)phenyl]-1,1-difluoromethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

14866
Patents

419.09625 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.10353 190.0
[M+Na]+ 442.08547 196.8
[M-H]- 418.08897 190.4
[M+NH4]+ 437.13007 196.6
[M+K]+ 458.05941 193.5
[M+H-H2O]+ 402.09351 179.1
[M+HCOO]- 464.09445 201.1
[M+CH3COO]- 478.11010 223.1
[M+Na-2H]- 440.07092 190.4
[M]+ 419.09570 194.9
[M]- 419.09680 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe