CID 135472531

1-phenyl-3-(pyrrol-2-ylidenemethylamino)urea

Structural Information

Molecular Formula
C12H12N4O
SMILES
C1=CC=C(C=C1)NC(=O)N/N=C/C2=CC=CN2
InChI
InChI=1S/C12H12N4O/c17-12(15-10-5-2-1-3-6-10)16-14-9-11-7-4-8-13-11/h1-9,13H,(H2,15,16,17)/b14-9+
InChIKey
NWTYISUZWFHEEV-NTEUORMPSA-N
Compound name
1-phenyl-3-[(E)-1H-pyrrol-2-ylmethylideneamino]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.1011 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.10838 148.2
[M+Na]+ 251.09032 153.3
[M-H]- 227.09382 153.5
[M+NH4]+ 246.13492 165.1
[M+K]+ 267.06426 149.7
[M+H-H2O]+ 211.09836 139.4
[M+HCOO]- 273.09930 175.5
[M+CH3COO]- 287.11495 192.7
[M+Na-2H]- 249.07577 155.2
[M]+ 228.10055 144.9
[M]- 228.10165 144.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.