CID 391387

Nsc690560

Structural Information

Molecular Formula
C21H17ClN4O4S
SMILES
C1=CC(=C2C(=C1)C(=O)C3=C(O2)C=C(C=C3)Cl)CNC4=CC=C(C=C4)S(=O)(=O)N=C(N)N
InChI
InChI=1S/C21H17ClN4O4S/c22-13-4-9-16-18(10-13)30-20-12(2-1-3-17(20)19(16)27)11-25-14-5-7-15(8-6-14)31(28,29)26-21(23)24/h1-10,25H,11H2,(H4,23,24,26)
InChIKey
PZBLCALEQYSUTH-UHFFFAOYSA-N
Compound name
2-[4-[(6-chloro-9-oxoxanthen-4-yl)methylamino]phenyl]sulfonylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.06592 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.07320 203.7
[M+Na]+ 479.05514 213.4
[M-H]- 455.05864 213.6
[M+NH4]+ 474.09974 213.4
[M+K]+ 495.02908 208.1
[M+H-H2O]+ 439.06318 195.4
[M+HCOO]- 501.06412 218.9
[M+CH3COO]- 515.07977 240.2
[M+Na-2H]- 477.04059 211.4
[M]+ 456.06537 210.4
[M]- 456.06647 210.4
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.