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

17
Patents

163.07455 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.081826 131.3
[M+Na]+ 186.063768 140.5
[M-H]- 162.067274 133.1
[M+NH4]+ 181.108373 152.3
[M+K]+ 202.037708 136.5
[M+H-H2O]+ 146.071810 125.6
[M+HCOO]- 208.072751 153.9
[M+CH3COO]- 222.088401 179.5
[M+Na-2H]- 184.049216 136.1
[M]+ 163.07400142 126.2
[M]- 163.07509858 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