CID 116642

Acetamide, n-[2-[(5-bromo-7-nitro-1,2-benzisothiazol-4-yl)azo]-5-(diethylamino)phenyl]-2-phenoxy-

Structural Information

Molecular Formula
C25H23BrN6O4S
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=C(C3=C2C=NS3)[N+](=O)[O-])Br)NC(=O)COC4=CC=CC=C4
InChI
InChI=1S/C25H23BrN6O4S/c1-3-31(4-2)16-10-11-20(21(12-16)28-23(33)15-36-17-8-6-5-7-9-17)29-30-24-18-14-27-37-25(18)22(32(34)35)13-19(24)26/h5-14H,3-4,15H2,1-2H3,(H,28,33)
InChIKey
CDYOIEJXFJYWAF-UHFFFAOYSA-N
Compound name
N-[2-[(5-bromo-7-nitro-1,2-benzothiazol-4-yl)diazenyl]-5-(diethylamino)phenyl]-2-phenoxyacetamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

582.0685 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.07578 218.4
[M+Na]+ 605.05772 223.9
[M-H]- 581.06122 232.7
[M+NH4]+ 600.10232 226.6
[M+K]+ 621.03166 208.8
[M+H-H2O]+ 565.06576 215.7
[M+HCOO]- 627.06670 240.0
[M+CH3COO]- 641.08235 255.4
[M+Na-2H]- 603.04317 225.0
[M]+ 582.06795 242.3
[M]- 582.06905 242.3
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.