CID 52328

1-(m-boronophenyl)biguanide hydrochloride

Structural Information

Molecular Formula
C8H12BN5O2
SMILES
B(C1=CC(=CC=C1)N=C(N)N=C(N)N)(O)O
InChI
InChI=1S/C8H12BN5O2/c10-7(11)14-8(12)13-6-3-1-2-5(4-6)9(15)16/h1-4,15-16H,(H6,10,11,12,13,14)
InChIKey
BLIPVIOIJNSGIB-UHFFFAOYSA-N
Compound name
[3-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.1084 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11568 146.5
[M+Na]+ 244.09762 150.5
[M-H]- 220.10112 149.0
[M+NH4]+ 239.14222 162.2
[M+K]+ 260.07156 149.6
[M+H-H2O]+ 204.10566 138.7
[M+HCOO]- 266.10660 172.1
[M+CH3COO]- 280.12225 199.5
[M+Na-2H]- 242.08307 148.8
[M]+ 221.10785 139.3
[M]- 221.10895 139.3
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

No patent data available for this compound.