CID 391662

Nsc691204

Structural Information

Molecular Formula
C22H18N4O3
SMILES
CC(C1=CC=CC=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C4=CC=CC=N4)N
InChI
InChI=1S/C22H18N4O3/c1-14(15-7-3-2-4-8-15)25-21(23)20(19-9-5-6-12-24-19)17-11-10-16(26(28)29)13-18(17)22(25)27/h2-14H,23H2,1H3
InChIKey
FSLZYYGUKOWGJO-UHFFFAOYSA-N
Compound name
3-amino-7-nitro-2-(1-phenylethyl)-4-pyridin-2-ylisoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.13788 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.14516 191.1
[M+Na]+ 409.12710 197.4
[M-H]- 385.13060 198.8
[M+NH4]+ 404.17170 198.5
[M+K]+ 425.10104 186.9
[M+H-H2O]+ 369.13514 183.5
[M+HCOO]- 431.13608 211.1
[M+CH3COO]- 445.15173 218.9
[M+Na-2H]- 407.11255 197.1
[M]+ 386.13733 188.6
[M]- 386.13843 188.6
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.