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

literature stripe

Patent stripe

patents stripe