CID 5380293

4-(p-nitrophenyl)-2-butanone semicarbazone

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]+ 251.11388 153.3
[M+Na]+ 273.09582 157.3
[M-H]- 249.09932 157.5
[M+NH4]+ 268.14042 168.7
[M+K]+ 289.06976 152.0
[M+H-H2O]+ 233.10386 150.1
[M+HCOO]- 295.10480 180.7
[M+CH3COO]- 309.12045 196.6
[M+Na-2H]- 271.08127 158.8
[M]+ 250.10605 150.1
[M]- 250.10715 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.