CID 391659

Nsc691201

Structural Information

Molecular Formula
C24H18N4O3S
SMILES
CC(C1=CC=CC=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C4=NC5=CC=CC=C5S4)N
InChI
InChI=1S/C24H18N4O3S/c1-14(15-7-3-2-4-8-15)27-22(25)21(23-26-19-9-5-6-10-20(19)32-23)17-12-11-16(28(30)31)13-18(17)24(27)29/h2-14H,25H2,1H3
InChIKey
XMXNSZMAJLCIBW-UHFFFAOYSA-N
Compound name
3-amino-4-(1,3-benzothiazol-2-yl)-7-nitro-2-(1-phenylethyl)isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.10995 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11723 202.1
[M+Na]+ 465.09917 210.0
[M-H]- 441.10267 211.5
[M+NH4]+ 460.14377 210.9
[M+K]+ 481.07311 198.5
[M+H-H2O]+ 425.10721 196.2
[M+HCOO]- 487.10815 218.4
[M+CH3COO]- 501.12380 226.8
[M+Na-2H]- 463.08462 206.4
[M]+ 442.10940 203.7
[M]- 442.11050 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.