CID 20868

4-chlorobenzylbiguanide hydrochloride

Structural Information

Molecular Formula
C9H12ClN5
SMILES
C1=CC(=CC=C1CN=C(N)N=C(N)N)Cl
InChI
InChI=1S/C9H12ClN5/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12/h1-4H,5H2,(H6,11,12,13,14,15)
InChIKey
DXENBVSHQHBTBD-UHFFFAOYSA-N
Compound name
2-[(4-chlorophenyl)methyl]-1-(diaminomethylidene)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

216
Patents

225.07812 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.08540 151.5
[M+Na]+ 248.06734 157.5
[M-H]- 224.07084 156.3
[M+NH4]+ 243.11194 169.5
[M+K]+ 264.04128 154.2
[M+H-H2O]+ 208.07538 144.6
[M+HCOO]- 270.07632 176.0
[M+CH3COO]- 284.09197 202.7
[M+Na-2H]- 246.05279 154.9
[M]+ 225.07757 148.0
[M]- 225.07867 148.0
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