CID 479098

2,4-diamino-5-[3,5-dimethoxy-(4-acetaminophenylsulfonamio)benzyl]pyrimidine

Structural Information

Molecular Formula
C21H24N6O4S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)NC2=C(C=C(C=C2OC)CC3=CN=C(N=C3N)N)OC
InChI
InChI=1S/C21H24N6O4S/c1-12(28)25-15-4-6-16(7-5-15)32(29)27-19-17(30-2)9-13(10-18(19)31-3)8-14-11-24-21(23)26-20(14)22/h4-7,9-11,27H,8H2,1-3H3,(H,25,28)(H4,22,23,24,26)
InChIKey
BZABKVIBDPKMCB-UHFFFAOYSA-N
Compound name
N-[4-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]sulfinamoylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.158 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.16528 206.6
[M+Na]+ 479.14722 212.2
[M-H]- 455.15072 213.3
[M+NH4]+ 474.19182 211.1
[M+K]+ 495.12116 206.9
[M+H-H2O]+ 439.15526 195.2
[M+HCOO]- 501.15620 223.7
[M+CH3COO]- 515.17185 243.3
[M+Na-2H]- 477.13267 206.5
[M]+ 456.15745 209.1
[M]- 456.15855 209.1
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.