CID 52241

1-amidino-3-(p-carboxyphenyl)urea hydrochloride

Structural Information

Molecular Formula
C9H10N4O3
SMILES
C1=CC(=CC=C1C(=O)O)NC(=O)N=C(N)N
InChI
InChI=1S/C9H10N4O3/c10-8(11)13-9(16)12-6-3-1-5(2-4-6)7(14)15/h1-4H,(H,14,15)(H5,10,11,12,13,16)
InChIKey
NAAIRQUQXOZINA-UHFFFAOYSA-N
Compound name
4-(diaminomethylidenecarbamoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07529 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.082566 147.0
[M+Na]+ 245.064508 151.9
[M-H]- 221.068014 149.9
[M+NH4]+ 240.109113 163.0
[M+K]+ 261.038448 150.9
[M+H-H2O]+ 205.072550 139.5
[M+HCOO]- 267.073491 172.5
[M+CH3COO]- 281.089141 196.4
[M+Na-2H]- 243.049956 149.7
[M]+ 222.07474142 142.1
[M]- 222.07583858 142.1
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.