CID 4346786

1,1'-(4-methyl-1,3-phenylene)bis(3-(4-cyanophenyl)urea)

Structural Information

Molecular Formula
C23H18N6O2
SMILES
CC1=C(C=C(C=C1)NC(=O)NC2=CC=C(C=C2)C#N)NC(=O)NC3=CC=C(C=C3)C#N
InChI
InChI=1S/C23H18N6O2/c1-15-2-7-20(28-22(30)26-18-8-3-16(13-24)4-9-18)12-21(15)29-23(31)27-19-10-5-17(14-25)6-11-19/h2-12H,1H3,(H2,26,28,30)(H2,27,29,31)
InChIKey
CRMXZFYBNPOIGU-UHFFFAOYSA-N
Compound name
1-(4-cyanophenyl)-3-[3-[(4-cyanophenyl)carbamoylamino]-4-methylphenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1491 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.15638 214.1
[M+Na]+ 433.13832 221.0
[M-H]- 409.14182 218.3
[M+NH4]+ 428.18292 218.8
[M+K]+ 449.11226 214.4
[M+H-H2O]+ 393.14636 195.6
[M+HCOO]- 455.14730 226.2
[M+CH3COO]- 469.16295 248.0
[M+Na-2H]- 431.12377 211.5
[M]+ 410.14855 203.2
[M]- 410.14965 203.2
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.