CID 3009199

3-phenoxathiin-2-yl-1,1-diphenyl-urea

Structural Information

Molecular Formula
C25H18N2O2S
SMILES
C1=CC=C(C=C1)N(C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)OC5=CC=CC=C5S4
InChI
InChI=1S/C25H18N2O2S/c28-25(27(19-9-3-1-4-10-19)20-11-5-2-6-12-20)26-18-15-16-22-24(17-18)30-23-14-8-7-13-21(23)29-22/h1-17H,(H,26,28)
InChIKey
RHVVBHSAPJSABA-UHFFFAOYSA-N
Compound name
3-phenoxathiin-2-yl-1,1-diphenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.1089 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.11618 192.3
[M+Na]+ 433.09812 197.6
[M-H]- 409.10162 204.2
[M+NH4]+ 428.14272 202.7
[M+K]+ 449.07206 193.0
[M+H-H2O]+ 393.10616 181.9
[M+HCOO]- 455.10710 208.4
[M+CH3COO]- 469.12275 201.4
[M+Na-2H]- 431.08357 199.2
[M]+ 410.10835 193.2
[M]- 410.10945 193.2
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.