CID 3050647

Urea, n-(imino(methylamino)methyl)-n'-(4-nitrophenyl)-, monohydrochloride

Structural Information

Molecular Formula
C9H11N5O3
SMILES
CN=C(N)NC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C9H11N5O3/c1-11-8(10)13-9(15)12-6-2-4-7(5-3-6)14(16)17/h2-5H,1H3,(H4,10,11,12,13,15)
InChIKey
VWPGHLGZJTYHDA-UHFFFAOYSA-N
Compound name
1-(N'-methylcarbamimidoyl)-3-(4-nitrophenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.08618 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.093456 146.2
[M+Na]+ 260.075398 150.3
[M-H]- 236.078904 150.8
[M+NH4]+ 255.120003 161.9
[M+K]+ 276.049338 145.6
[M+H-H2O]+ 220.083440 142.9
[M+HCOO]- 282.084381 175.3
[M+CH3COO]- 296.100031 194.4
[M+Na-2H]- 258.060846 153.3
[M]+ 237.08563142 141.4
[M]- 237.08672858 141.4
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.