CID 3056970

1-amidino-3-p-sulfophenylurea hydrochloride

Structural Information

Molecular Formula
C8H10N4O4S
SMILES
C1=CC(=CC=C1NC(=O)N=C(N)N)S(=O)(=O)O
InChI
InChI=1S/C8H10N4O4S/c9-7(10)12-8(13)11-5-1-3-6(4-2-5)17(14,15)16/h1-4H,(H,14,15,16)(H5,9,10,11,12,13)
InChIKey
UZYQWUPLWFJKOO-UHFFFAOYSA-N
Compound name
4-(diaminomethylidenecarbamoylamino)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.04227 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04955 151.8
[M+Na]+ 281.03149 157.3
[M-H]- 257.03499 154.5
[M+NH4]+ 276.07609 166.7
[M+K]+ 297.00543 154.8
[M+H-H2O]+ 241.03953 144.4
[M+HCOO]- 303.04047 171.7
[M+CH3COO]- 317.05612 198.1
[M+Na-2H]- 279.01694 155.3
[M]+ 258.04172 149.3
[M]- 258.04282 149.3
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.