CID 68650357

1188412-94-3

Structural Information

Molecular Formula
C8H9N3O
SMILES
C1C2=CC(=C(C=C2C(=O)N1)N)N
InChI
InChI=1S/C8H9N3O/c9-6-1-4-3-11-8(12)5(4)2-7(6)10/h1-2H,3,9-10H2,(H,11,12)
InChIKey
KAXKHWQURACVTO-UHFFFAOYSA-N
Compound name
5,6-diamino-2,3-dihydroisoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

163.07455 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.08183 131.3
[M+Na]+ 186.06377 140.5
[M-H]- 162.06727 133.1
[M+NH4]+ 181.10837 152.3
[M+K]+ 202.03771 136.5
[M+H-H2O]+ 146.07181 125.6
[M+HCOO]- 208.07275 153.9
[M+CH3COO]- 222.08840 179.5
[M+Na-2H]- 184.04922 136.1
[M]+ 163.07400 126.2
[M]- 163.07510 126.2
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

patents stripe