CID 391666

Nsc691208

Structural Information

Molecular Formula
C18H14N4O3
SMILES
CC(C1=CC=CC=C1)N2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N
InChI
InChI=1S/C18H14N4O3/c1-11(12-5-3-2-4-6-12)21-17(20)16(10-19)14-8-7-13(22(24)25)9-15(14)18(21)23/h2-9,11H,20H2,1H3
InChIKey
WUZZAONJWVSAAW-UHFFFAOYSA-N
Compound name
3-amino-7-nitro-1-oxo-2-(1-phenylethyl)isoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1066 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.11388 186.6
[M+Na]+ 357.09582 195.8
[M-H]- 333.09932 190.7
[M+NH4]+ 352.14042 196.6
[M+K]+ 373.06976 185.3
[M+H-H2O]+ 317.10386 174.9
[M+HCOO]- 379.10480 204.1
[M+CH3COO]- 393.12045 218.4
[M+Na-2H]- 355.08127 189.9
[M]+ 334.10605 179.4
[M]- 334.10715 179.4
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.