CID 176878

Aganodine

Structural Information

Molecular Formula
C9H10Cl2N4
SMILES
C1C2=C(C=CC(=C2CN1N=C(N)N)Cl)Cl
InChI
InChI=1S/C9H10Cl2N4/c10-7-1-2-8(11)6-4-15(3-5(6)7)14-9(12)13/h1-2H,3-4H2,(H4,12,13,14)
InChIKey
DFKHOVYSCCPSHR-UHFFFAOYSA-N
Compound name
2-(4,7-dichloro-1,3-dihydroisoindol-2-yl)guanidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

72
Patents

244.02826 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.035536 153.7
[M+Na]+ 267.017478 163.2
[M-H]- 243.020984 156.9
[M+NH4]+ 262.062083 173.5
[M+K]+ 282.991418 157.5
[M+H-H2O]+ 227.025520 148.2
[M+HCOO]- 289.026461 168.8
[M+CH3COO]- 303.042111 198.8
[M+Na-2H]- 265.002926 156.2
[M]+ 244.02771142 152.8
[M]- 244.02880858 152.8
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