CID 3057575

1-amidino-3-m-boronophenylurea hydrochloride

Structural Information

Molecular Formula
C8H11BN4O3
SMILES
B(C1=CC(=CC=C1)NC(=O)N=C(N)N)(O)O
InChI
InChI=1S/C8H11BN4O3/c10-7(11)13-8(14)12-6-3-1-2-5(4-6)9(15)16/h1-4,15-16H,(H5,10,11,12,13,14)
InChIKey
QHDZWIZRHGBOTD-UHFFFAOYSA-N
Compound name
[3-(diaminomethylidenecarbamoylamino)phenyl]boronic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.09242 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09970 146.2
[M+Na]+ 245.08164 150.5
[M-H]- 221.08514 147.8
[M+NH4]+ 240.12624 161.7
[M+K]+ 261.05558 149.4
[M+H-H2O]+ 205.08968 138.9
[M+HCOO]- 267.09062 170.1
[M+CH3COO]- 281.10627 194.5
[M+Na-2H]- 243.06709 148.7
[M]+ 222.09187 140.2
[M]- 222.09297 140.2
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

No patent data available for this compound.