CID 494616

Nsc627897

Structural Information

Molecular Formula
C21H19N5O3S
SMILES
C1=CC=C2C(=C1)C(=C3C=CC=CC3=[N+]2[O-])CNC4=CC=C(C=C4)S(=O)(=O)N=C(N)N
InChI
InChI=1S/C21H19N5O3S/c22-21(23)25-30(28,29)15-11-9-14(10-12-15)24-13-18-16-5-1-3-7-19(16)26(27)20-8-4-2-6-17(18)20/h1-12,24H,13H2,(H4,22,23,25)
InChIKey
RYPHBQJTSJNOAY-UHFFFAOYSA-N
Compound name
2-[4-[(10-oxidoacridin-10-ium-9-yl)methylamino]phenyl]sulfonylguanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.12085 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.12813 188.7
[M+Na]+ 444.11007 194.5
[M-H]- 420.11357 194.6
[M+NH4]+ 439.15467 197.1
[M+K]+ 460.08401 183.0
[M+H-H2O]+ 404.11811 183.4
[M+HCOO]- 466.11905 206.3
[M+CH3COO]- 480.13470 224.6
[M+Na-2H]- 442.09552 199.8
[M]+ 421.12030 186.9
[M]- 421.12140 186.9
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.