CID 21862655

Isoquinoline-1,7-diamine

Structural Information

Molecular Formula
C9H9N3
SMILES
C1=CC(=CC2=C1C=CN=C2N)N
InChI
InChI=1S/C9H9N3/c10-7-2-1-6-3-4-12-9(11)8(6)5-7/h1-5H,10H2,(H2,11,12)
InChIKey
PUIYPHIFMLGHFX-UHFFFAOYSA-N
Compound name
isoquinoline-1,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

159.07965 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.086926 130.5
[M+Na]+ 182.068868 139.7
[M-H]- 158.072374 133.4
[M+NH4]+ 177.113473 150.4
[M+K]+ 198.042808 136.0
[M+H-H2O]+ 142.076910 123.9
[M+HCOO]- 204.077851 154.6
[M+CH3COO]- 218.093501 144.1
[M+Na-2H]- 180.054316 139.4
[M]+ 159.07910142 127.2
[M]- 159.08019858 127.2
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