CID 9578825

Nsc627742

Structural Information

Molecular Formula
C22H18N3O5S
SMILES
C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)/C=N/NS(=O)(=O)C4=CC(=C(C=C4)O)C(=O)O
InChI
InChI=1S/C22H17N3O5S/c1-25-19-8-4-2-6-15(19)18(16-7-3-5-9-20(16)25)13-23-24-31(29,30)14-10-11-21(26)17(12-14)22(27)28/h2-13H,1H3,(H2,26,27,28)/p+1
InChIKey
YTNXVCYFRDFULB-UHFFFAOYSA-O
Compound name
2-hydroxy-5-[[(E)-(10-methylacridin-10-ium-9-yl)methylideneamino]sulfamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.0967 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10398 199.3
[M+Na]+ 459.08592 207.1
[M-H]- 435.08942 205.7
[M+NH4]+ 454.13052 207.8
[M+K]+ 475.05986 195.7
[M+H-H2O]+ 419.09396 192.5
[M+HCOO]- 481.09490 214.0
[M+CH3COO]- 495.11055 222.3
[M+Na-2H]- 457.07137 209.4
[M]+ 436.09615 202.9
[M]- 436.09725 202.9
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.