CID 171660

1,3-diiminobenz[f]isoindoline

Structural Information

Molecular Formula
C12H9N3
SMILES
C1=CC=C2C=C3C(=CC2=C1)C(=NC3=N)N
InChI
InChI=1S/C12H9N3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H,(H3,13,14,15)
InChIKey
JAWNWEKHDFBPSG-UHFFFAOYSA-N
Compound name
3-iminobenzo[f]isoindol-1-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

1734
Patents

195.07965 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.086926 138.3
[M+Na]+ 218.068868 148.8
[M-H]- 194.072374 143.0
[M+NH4]+ 213.113473 160.0
[M+K]+ 234.042808 143.5
[M+H-H2O]+ 178.076910 131.8
[M+HCOO]- 240.077851 162.8
[M+CH3COO]- 254.093501 152.2
[M+Na-2H]- 216.054316 146.5
[M]+ 195.07910142 136.4
[M]- 195.08019858 136.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe