CID 3057584

1-amidino-3-(m-nitrophenyl)urea

Structural Information

Molecular Formula
C8H9N5O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])NC(=O)N=C(N)N
InChI
InChI=1S/C8H9N5O3/c9-7(10)12-8(14)11-5-2-1-3-6(4-5)13(15)16/h1-4H,(H5,9,10,11,12,14)
InChIKey
LGSBZVGWBGUORF-UHFFFAOYSA-N
Compound name
1-(diaminomethylidene)-3-(3-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.07054 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.07782 141.4
[M+Na]+ 246.05976 145.8
[M-H]- 222.06326 145.5
[M+NH4]+ 241.10436 157.2
[M+K]+ 262.03370 141.0
[M+H-H2O]+ 206.06780 138.2
[M+HCOO]- 268.06874 170.1
[M+CH3COO]- 282.08439 191.4
[M+Na-2H]- 244.04521 147.9
[M]+ 223.06999 135.3
[M]- 223.07109 135.3
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.