CID 391664

Nsc691206

Structural Information

Molecular Formula
C19H16N4O4
SMILES
COC1=CC=CC(=C1)CCN2C(=C(C3=C(C2=O)C=C(C=C3)[N+](=O)[O-])C#N)N
InChI
InChI=1S/C19H16N4O4/c1-27-14-4-2-3-12(9-14)7-8-22-18(21)17(11-20)15-6-5-13(23(25)26)10-16(15)19(22)24/h2-6,9-10H,7-8,21H2,1H3
InChIKey
DIFCRXZPRJSBTM-UHFFFAOYSA-N
Compound name
3-amino-2-[2-(3-methoxyphenyl)ethyl]-7-nitro-1-oxoisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.11716 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12444 192.7
[M+Na]+ 387.10638 202.2
[M-H]- 363.10988 196.8
[M+NH4]+ 382.15098 201.7
[M+K]+ 403.08032 191.9
[M+H-H2O]+ 347.11442 180.6
[M+HCOO]- 409.11536 210.8
[M+CH3COO]- 423.13101 223.5
[M+Na-2H]- 385.09183 196.1
[M]+ 364.11661 187.9
[M]- 364.11771 187.9
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.