CID 25011729

N'-(5-chloro-1,3-benzodioxol-4-yl)-n-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C18H15ClN4O4S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)NC2=NC=CC(=N2)NC3=C(C=CC4=C3OCO4)Cl
InChI
InChI=1S/C18H15ClN4O4S/c1-28(24,25)12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)27-10-26-14/h2-9H,10H2,1H3,(H2,20,21,22,23)
InChIKey
QTFCKBFCXDAZIU-UHFFFAOYSA-N
Compound name
4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

418.05026 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.05754 194.9
[M+Na]+ 441.03948 204.8
[M-H]- 417.04298 205.2
[M+NH4]+ 436.08408 203.4
[M+K]+ 457.01342 200.9
[M+H-H2O]+ 401.04752 186.7
[M+HCOO]- 463.04846 206.2
[M+CH3COO]- 477.06411 205.0
[M+Na-2H]- 439.02493 200.4
[M]+ 418.04971 201.6
[M]- 418.05081 201.6
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

No patent data available for this compound.