CID 9572787

Nsc14500

Structural Information

Molecular Formula
C22H19BrN8O2S
SMILES
C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N=C(N)/N=C(\N)/NC4=CC=C(C=C4)Br
InChI
InChI=1S/C22H19BrN8O2S/c23-14-5-7-15(8-6-14)27-21(24)30-22(25)28-16-9-11-17(12-10-16)34(32,33)31-20-13-26-18-3-1-2-4-19(18)29-20/h1-13H,(H,29,31)(H5,24,25,27,28,30)
InChIKey
YUKJXGXFIYHWNG-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-(4-bromoanilino)methylidene]-2-[4-(quinoxalin-2-ylsulfamoyl)phenyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.0535 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.06078 196.1
[M+Na]+ 561.04272 202.5
[M-H]- 537.04622 206.5
[M+NH4]+ 556.08732 202.2
[M+K]+ 577.01666 188.7
[M+H-H2O]+ 521.05076 189.9
[M+HCOO]- 583.05170 213.5
[M+CH3COO]- 597.06735 204.7
[M+Na-2H]- 559.02817 206.5
[M]+ 538.05295 212.0
[M]- 538.05405 212.0
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.