CID 5380293

3506-83-0

Structural Information

Molecular Formula
C11H14N4O3
SMILES
C/C(=N\NC(=O)N)/CCC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C11H14N4O3/c1-8(13-14-11(12)16)2-3-9-4-6-10(7-5-9)15(17)18/h4-7H,2-3H2,1H3,(H3,12,14,16)/b13-8+
InChIKey
ROYGAIJYLCJHEP-MDWZMJQESA-N
Compound name
[(E)-4-(4-nitrophenyl)butan-2-ylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.1066 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.113876 153.3
[M+Na]+ 273.095818 157.3
[M-H]- 249.099324 157.5
[M+NH4]+ 268.140423 168.7
[M+K]+ 289.069758 152.0
[M+H-H2O]+ 233.103860 150.1
[M+HCOO]- 295.104801 180.7
[M+CH3COO]- 309.120451 196.6
[M+Na-2H]- 271.081266 158.8
[M]+ 250.10605142 150.1
[M]- 250.10714858 150.1
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.