CID 3056818

73840-12-7

Structural Information

Molecular Formula
C21H18N4O3
SMILES
CC(=NC1=CC=CC=C1)N(C2=CC=CC=C2)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H18N4O3/c1-16(22-17-9-4-2-5-10-17)24(19-12-6-3-7-13-19)21(26)23-18-11-8-14-20(15-18)25(27)28/h2-15H,1H3,(H,23,26)
InChIKey
GTOHUYRXZMYIOT-UHFFFAOYSA-N
Compound name
1-(C-methyl-N-phenylcarbonimidoyl)-3-(3-nitrophenyl)-1-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.13788 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.14516 186.6
[M+Na]+ 397.12710 187.9
[M-H]- 373.13060 197.8
[M+NH4]+ 392.17170 196.4
[M+K]+ 413.10104 181.3
[M+H-H2O]+ 357.13514 179.8
[M+HCOO]- 419.13608 214.0
[M+CH3COO]- 433.15173 221.2
[M+Na-2H]- 395.11255 192.7
[M]+ 374.13733 183.7
[M]- 374.13843 183.7
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.