CID 389575

Carnocin cp 5

Structural Information

Molecular Formula
C23H20N3O5S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2C(C(=O)C3=CC=CC=C3C2=O)[N+]4=CC=CC=C4
InChI
InChI=1S/C23H19N3O5S/c1-15(27)24-16-9-11-17(12-10-16)32(30,31)25-20-21(26-13-5-2-6-14-26)23(29)19-8-4-3-7-18(19)22(20)28/h2-14,20-21,25H,1H3/p+1
InChIKey
ZPEHOWSJXSHXBX-UHFFFAOYSA-O
Compound name
N-[4-[(1,4-dioxo-3-pyridin-1-ium-1-yl-2,3-dihydronaphthalen-2-yl)sulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

450.11237 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.11965 204.3
[M+Na]+ 473.10159 209.6
[M-H]- 449.10509 213.1
[M+NH4]+ 468.14619 211.2
[M+K]+ 489.07553 198.4
[M+H-H2O]+ 433.10963 196.5
[M+HCOO]- 495.11057 217.8
[M+CH3COO]- 509.12622 225.9
[M+Na-2H]- 471.08704 210.7
[M]+ 450.11182 203.7
[M]- 450.11292 203.7
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.