CID 339965

Chembl21258

Structural Information

Molecular Formula
C18H23N7O2S
SMILES
CC1(N=C(N=C(N1C2=CC=CC(=C2)CNC3=CC=C(C=C3)S(=O)(=O)N)N)N)C
InChI
InChI=1S/C18H23N7O2S/c1-18(2)24-16(19)23-17(20)25(18)14-5-3-4-12(10-14)11-22-13-6-8-15(9-7-13)28(21,26)27/h3-10,22H,11H2,1-2H3,(H2,21,26,27)(H4,19,20,23,24)
InChIKey
JFDMBYLFKZHPHM-UHFFFAOYSA-N
Compound name
4-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]methylamino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

401.1634 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.17068 193.0
[M+Na]+ 424.15262 200.9
[M-H]- 400.15612 198.1
[M+NH4]+ 419.19722 200.5
[M+K]+ 440.12656 193.9
[M+H-H2O]+ 384.16066 183.2
[M+HCOO]- 446.16160 208.1
[M+CH3COO]- 460.17725 230.2
[M+Na-2H]- 422.13807 197.4
[M]+ 401.16285 190.9
[M]- 401.16395 190.9
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

No patent data available for this compound.