CID 25011730

N-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide

Structural Information

Molecular Formula
C18H16ClN5O4S
SMILES
CS(=O)(=O)NC1=CC=CC(=C1)NC2=NC=CC(=N2)NC3=C(C=CC4=C3OCO4)Cl
InChI
InChI=1S/C18H16ClN5O4S/c1-29(25,26)24-12-4-2-3-11(9-12)21-18-20-8-7-15(23-18)22-16-13(19)5-6-14-17(16)28-10-27-14/h2-9,24H,10H2,1H3,(H2,20,21,22,23)
InChIKey
KQGTYXRWSIBDOZ-UHFFFAOYSA-N
Compound name
N-[3-[[4-[(5-chloro-1,3-benzodioxol-4-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

433.06116 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06844 197.4
[M+Na]+ 456.05038 206.3
[M-H]- 432.05388 207.6
[M+NH4]+ 451.09498 204.9
[M+K]+ 472.02432 202.4
[M+H-H2O]+ 416.05842 189.0
[M+HCOO]- 478.05936 209.7
[M+CH3COO]- 492.07501 207.0
[M+Na-2H]- 454.03583 204.0
[M]+ 433.06061 203.5
[M]- 433.06171 203.5
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