CID 9562210

167425-64-1

Structural Information

Molecular Formula
C20H21N7O3S
SMILES
CC1=CC(=NC(=N1)/N=C(\N)/NC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3=CC=CC=C3)C
InChI
InChI=1S/C20H21N7O3S/c1-13-12-14(2)23-19(22-13)26-18(21)24-16-8-10-17(11-9-16)31(29,30)27-20(28)25-15-6-4-3-5-7-15/h3-12H,1-2H3,(H2,25,27,28)(H3,21,22,23,24,26)
InChIKey
MWZMHLBLVDPOJE-UHFFFAOYSA-N
Compound name
1-[4-[[(E)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]amino]phenyl]sulfonyl-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

439.14267 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14995 200.5
[M+Na]+ 462.13189 205.1
[M-H]- 438.13539 208.5
[M+NH4]+ 457.17649 205.8
[M+K]+ 478.10583 199.6
[M+H-H2O]+ 422.13993 189.2
[M+HCOO]- 484.14087 219.8
[M+CH3COO]- 498.15652 239.2
[M+Na-2H]- 460.11734 206.2
[M]+ 439.14212 199.9
[M]- 439.14322 199.9
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.