CID 393003

Nsc694255

Structural Information

Molecular Formula
C26H16N4O3S
SMILES
C1=CC=C2C(=C1)C=CC=C2C3=C(N(C(=O)C4=C3C=CC(=C4)[N+](=O)[O-])C5=NC6=CC=CC=C6S5)N
InChI
InChI=1S/C26H16N4O3S/c27-24-23(18-9-5-7-15-6-1-2-8-17(15)18)19-13-12-16(30(32)33)14-20(19)25(31)29(24)26-28-21-10-3-4-11-22(21)34-26/h1-14H,27H2
InChIKey
BHCBUFMRZPERKN-UHFFFAOYSA-N
Compound name
3-amino-2-(1,3-benzothiazol-2-yl)-4-naphthalen-1-yl-7-nitroisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.0943 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10158 206.8
[M+Na]+ 487.08352 216.7
[M-H]- 463.08702 217.5
[M+NH4]+ 482.12812 215.6
[M+K]+ 503.05746 204.2
[M+H-H2O]+ 447.09156 200.1
[M+HCOO]- 509.09250 224.0
[M+CH3COO]- 523.10815 231.0
[M+Na-2H]- 485.06897 214.2
[M]+ 464.09375 210.0
[M]- 464.09485 210.0
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.