CID 391657

Nsc691199

Structural Information

Molecular Formula
C24H18N4O5S
SMILES
COC1=CC(=CC(=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C4=NC5=CC=CC=C5S4)N)OC
InChI
InChI=1S/C24H18N4O5S/c1-32-15-9-14(10-16(12-15)33-2)27-22(25)21(23-26-19-5-3-4-6-20(19)34-23)17-8-7-13(28(30)31)11-18(17)24(27)29/h3-12H,25H2,1-2H3
InChIKey
XYXCBJUMSZFXAA-UHFFFAOYSA-N
Compound name
3-amino-4-(1,3-benzothiazol-2-yl)-2-(3,5-dimethoxyphenyl)-7-nitroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.0998 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.10708 210.7
[M+Na]+ 497.08902 219.6
[M-H]- 473.09252 220.8
[M+NH4]+ 492.13362 218.4
[M+K]+ 513.06296 209.2
[M+H-H2O]+ 457.09706 204.5
[M+HCOO]- 519.09800 228.0
[M+CH3COO]- 533.11365 232.8
[M+Na-2H]- 495.07447 215.3
[M]+ 474.09925 216.1
[M]- 474.10035 216.1
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.