CID 9573073

Nsc74819

Structural Information

Molecular Formula
C18H16BrClN8O2S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NC2=NC=C(C=N2)Cl)N/C(=N/C(=NC3=CC=C(C=C3)Br)N)/N
InChI
InChI=1S/C18H16BrClN8O2S/c19-11-4-6-13(7-5-11)25-16(21)27-17(22)26-14-2-1-3-15(8-14)31(29,30)28-18-23-9-12(20)10-24-18/h1-10H,(H,23,24,28)(H5,21,22,25,26,27)
InChIKey
LIRSHZWMUDCMMD-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-[3-[(5-chloropyrimidin-2-yl)sulfamoyl]anilino]methylidene]-2-(4-bromophenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.9989 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.00618 192.4
[M+Na]+ 544.98812 200.4
[M-H]- 520.99162 202.9
[M+NH4]+ 540.03272 199.6
[M+K]+ 560.96206 185.3
[M+H-H2O]+ 504.99616 186.8
[M+HCOO]- 566.99710 207.2
[M+CH3COO]- 581.01275 247.0
[M+Na-2H]- 542.97357 200.3
[M]+ 521.99835 210.3
[M]- 521.99945 210.3
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.