CID 3001813

1-[methyl(oxo)[?]yl]-3-phenyl-thiourea

Structural Information

Molecular Formula
C25H22N2O2S
SMILES
CC1CCC2=C3C1C(=O)C4=C(C=CC(=C4)NC(=S)NC5=CC=CC=C5)OC3=CC=C2
InChI
InChI=1S/C25H22N2O2S/c1-15-10-11-16-6-5-9-21-23(16)22(15)24(28)19-14-18(12-13-20(19)29-21)27-25(30)26-17-7-3-2-4-8-17/h2-9,12-15,22H,10-11H2,1H3,(H2,26,27,30)
InChIKey
AFILVOJEZIEAIX-UHFFFAOYSA-N
Compound name
1-(11-methyl-9-oxo-2-oxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3(8),4,6,14(18),15-hexaen-6-yl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1402 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14748 200.1
[M+Na]+ 437.12942 204.9
[M-H]- 413.13292 209.2
[M+NH4]+ 432.17402 211.6
[M+K]+ 453.10336 204.1
[M+H-H2O]+ 397.13746 193.5
[M+HCOO]- 459.13840 211.4
[M+CH3COO]- 473.15405 207.9
[M+Na-2H]- 435.11487 203.8
[M]+ 414.13965 198.0
[M]- 414.14075 198.0
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.