CID 68754

Guanclofine

Structural Information

Molecular Formula
C9H12Cl2N4
SMILES
C1=CC(=C(C(=C1)Cl)NCCN=C(N)N)Cl
InChI
InChI=1S/C9H12Cl2N4/c10-6-2-1-3-7(11)8(6)14-4-5-15-9(12)13/h1-3,14H,4-5H2,(H4,12,13,15)
InChIKey
YDDRXDOPBABLRB-UHFFFAOYSA-N
Compound name
2-[2-(2,6-dichloroanilino)ethyl]guanidine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

103
Patents

246.0439 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.051176 155.4
[M+Na]+ 269.033118 162.9
[M-H]- 245.036624 158.8
[M+NH4]+ 264.077723 173.2
[M+K]+ 285.007058 157.5
[M+H-H2O]+ 229.041160 150.3
[M+HCOO]- 291.042101 173.7
[M+CH3COO]- 305.057751 202.5
[M+Na-2H]- 267.018566 158.7
[M]+ 246.04335142 154.8
[M]- 246.04444858 154.8
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