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]+ 238.09346 146.2
[M+Na]+ 260.07540 150.3
[M-H]- 236.07890 150.8
[M+NH4]+ 255.12000 161.9
[M+K]+ 276.04934 145.6
[M+H-H2O]+ 220.08344 142.9
[M+HCOO]- 282.08438 175.3
[M+CH3COO]- 296.10003 194.4
[M+Na-2H]- 258.06085 153.3
[M]+ 237.08563 141.4
[M]- 237.08673 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.