CID 362869

Nsc627275

Structural Information

Molecular Formula
C21H23N3O4S2
SMILES
CC1=C(N=C(N=C1S(=O)(=O)C)S(=O)(=O)C)N(CC2=CC=CC=C2)CC3=CC=CC=C3
InChI
InChI=1S/C21H23N3O4S2/c1-16-19(22-21(30(3,27)28)23-20(16)29(2,25)26)24(14-17-10-6-4-7-11-17)15-18-12-8-5-9-13-18/h4-13H,14-15H2,1-3H3
InChIKey
LFDTZMZXXNDDPJ-UHFFFAOYSA-N
Compound name
N,N-dibenzyl-5-methyl-2,6-bis(methylsulfonyl)pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.113 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.12028 204.6
[M+Na]+ 468.10222 212.2
[M-H]- 444.10572 212.5
[M+NH4]+ 463.14682 211.4
[M+K]+ 484.07616 205.7
[M+H-H2O]+ 428.11026 194.5
[M+HCOO]- 490.11120 214.6
[M+CH3COO]- 504.12685 229.5
[M+Na-2H]- 466.08767 208.0
[M]+ 445.11245 210.1
[M]- 445.11355 210.1
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.