CID 3009175

1-(3,4-dichlorophenyl)-3-phenoxathiin-2-yl-urea

Structural Information

Molecular Formula
C19H12Cl2N2O2S
SMILES
C1=CC=C2C(=C1)OC3=C(S2)C=C(C=C3)NC(=O)NC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H12Cl2N2O2S/c20-13-7-5-11(9-14(13)21)22-19(24)23-12-6-8-16-18(10-12)26-17-4-2-1-3-15(17)25-16/h1-10H,(H2,22,23,24)
InChIKey
BVTZZCQGVXVAGF-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)-3-phenoxathiin-2-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.99966 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.00694 184.7
[M+Na]+ 424.98888 194.1
[M-H]- 400.99238 193.1
[M+NH4]+ 420.03348 198.0
[M+K]+ 440.96282 187.9
[M+H-H2O]+ 384.99692 178.6
[M+HCOO]- 446.99786 192.0
[M+CH3COO]- 461.01351 194.9
[M+Na-2H]- 422.97433 190.4
[M]+ 401.99911 190.4
[M]- 402.00021 190.4
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.