CID 9571410

Nsc653511

Structural Information

Molecular Formula
C17H15N3O2
SMILES
CC1=CC=C(C=C1)N2C=C(C3=CC=CC=C3C2=O)/C(=N/O)/N
InChI
InChI=1S/C17H15N3O2/c1-11-6-8-12(9-7-11)20-10-15(16(18)19-22)13-4-2-3-5-14(13)17(20)21/h2-10,22H,1H3,(H2,18,19)
InChIKey
KYELMGOGLTXDJH-UHFFFAOYSA-N
Compound name
N'-hydroxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.11642 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.12370 167.0
[M+Na]+ 316.10564 175.8
[M-H]- 292.10914 173.5
[M+NH4]+ 311.15024 181.3
[M+K]+ 332.07958 170.5
[M+H-H2O]+ 276.11368 158.0
[M+HCOO]- 338.11462 189.9
[M+CH3COO]- 352.13027 208.5
[M+Na-2H]- 314.09109 172.5
[M]+ 293.11587 166.3
[M]- 293.11697 166.3
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.