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]+ 223.08257 147.0
[M+Na]+ 245.06451 151.9
[M-H]- 221.06801 149.9
[M+NH4]+ 240.10911 163.0
[M+K]+ 261.03845 150.9
[M+H-H2O]+ 205.07255 139.5
[M+HCOO]- 267.07349 172.5
[M+CH3COO]- 281.08914 196.4
[M+Na-2H]- 243.04996 149.7
[M]+ 222.07474 142.1
[M]- 222.07584 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.