CID 90190147

Schembl15757994

Structural Information

Molecular Formula
C19H20ClN5O2S
SMILES
CC1=C(C=CC=C1Cl)C2=CC(=NC(=N2)N)NCCC3=CC=C(C=C3)S(=O)(=O)N
InChI
InChI=1S/C19H20ClN5O2S/c1-12-15(3-2-4-16(12)20)17-11-18(25-19(21)24-17)23-10-9-13-5-7-14(8-6-13)28(22,26)27/h2-8,11H,9-10H2,1H3,(H2,22,26,27)(H3,21,23,24,25)
InChIKey
ZGMNXJYOIVNTJT-UHFFFAOYSA-N
Compound name
4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

417.10263 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.109906 197.5
[M+Na]+ 440.091848 206.4
[M-H]- 416.095354 204.3
[M+NH4]+ 435.136453 205.3
[M+K]+ 456.065788 197.8
[M+H-H2O]+ 400.099890 188.0
[M+HCOO]- 462.100831 210.0
[M+CH3COO]- 476.116481 228.8
[M+Na-2H]- 438.077296 199.9
[M]+ 417.10208142 199.8
[M]- 417.10317858 199.8
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

patents stripe