CID 393002

Nsc694254

Structural Information

Molecular Formula
C23H16N4O4S
SMILES
COC1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=CC(=C3)[N+](=O)[O-])C4=NC5=CC=CC=C5S4)N
InChI
InChI=1S/C23H16N4O4S/c1-31-15-9-6-13(7-10-15)20-16-11-8-14(27(29)30)12-17(16)22(28)26(21(20)24)23-25-18-4-2-3-5-19(18)32-23/h2-12H,24H2,1H3
InChIKey
TVBATBXJNMITFV-UHFFFAOYSA-N
Compound name
3-amino-2-(1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)-7-nitroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.08923 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.09651 202.4
[M+Na]+ 467.07845 211.5
[M-H]- 443.08195 212.3
[M+NH4]+ 462.12305 211.3
[M+K]+ 483.05239 200.4
[M+H-H2O]+ 427.08649 196.4
[M+HCOO]- 489.08743 220.1
[M+CH3COO]- 503.10308 226.5
[M+Na-2H]- 465.06390 207.7
[M]+ 444.08868 205.8
[M]- 444.08978 205.8
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.