CID 3074694

N,n'-bis((3-chlorophenyl)phenylmethyl)urea

Structural Information

Molecular Formula
C27H22Cl2N2O
SMILES
C1=CC=C(C=C1)C(C2=CC(=CC=C2)Cl)NC(=O)NC(C3=CC=CC=C3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C27H22Cl2N2O/c28-23-15-7-13-21(17-23)25(19-9-3-1-4-10-19)30-27(32)31-26(20-11-5-2-6-12-20)22-14-8-16-24(29)18-22/h1-18,25-26H,(H2,30,31,32)
InChIKey
GDLNHTWXBSKNCF-UHFFFAOYSA-N
Compound name
1,3-bis[(3-chlorophenyl)-phenylmethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.11093 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.11821 209.1
[M+Na]+ 483.10015 213.3
[M-H]- 459.10365 219.4
[M+NH4]+ 478.14475 217.0
[M+K]+ 499.07409 204.7
[M+H-H2O]+ 443.10819 198.9
[M+HCOO]- 505.10913 221.3
[M+CH3COO]- 519.12478 216.3
[M+Na-2H]- 481.08560 210.0
[M]+ 460.11038 210.2
[M]- 460.11148 210.2
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

patents stripe