CID 387060

Nsc680450

Structural Information

Molecular Formula
C26H20N6O4S
SMILES
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC3=C4C=CC=C(C4=NC5=CC=CC=C53)C(=O)NCC#N
InChI
InChI=1S/C26H20N6O4S/c1-16-15-23(31-36-16)32-37(34,35)18-11-9-17(10-12-18)29-24-19-5-2-3-8-22(19)30-25-20(24)6-4-7-21(25)26(33)28-14-13-27/h2-12,15H,14H2,1H3,(H,28,33)(H,29,30)(H,31,32)
InChIKey
ODWKUFBVOJRNEP-UHFFFAOYSA-N
Compound name
N-(cyanomethyl)-9-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.12665 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.13393 232.9
[M+Na]+ 535.11587 242.8
[M-H]- 511.11937 239.5
[M+NH4]+ 530.16047 236.6
[M+K]+ 551.08981 235.0
[M+H-H2O]+ 495.12391 216.0
[M+HCOO]- 557.12485 244.7
[M+CH3COO]- 571.14050 237.9
[M+Na-2H]- 533.10132 236.7
[M]+ 512.12610 232.3
[M]- 512.12720 232.3
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.