CID 16724132

1-(4-methoxyphenyl)-3-[pentamethyl(dioxo)[?]yl]thiourea

Structural Information

Molecular Formula
C22H27N3O3S
SMILES
CC1[C@@]2([C@@H]3[C@H]([C@]1(C(=C2C)C)C)C(=O)N(C3=O)NC(=S)NC4=CC=C(C=C4)OC)C
InChI
InChI=1S/C22H27N3O3S/c1-11-12(2)22(5)13(3)21(11,4)16-17(22)19(27)25(18(16)26)24-20(29)23-14-7-9-15(28-6)10-8-14/h7-10,13,16-17H,1-6H3,(H2,23,24,29)/t13?,16-,17+,21-,22+
InChIKey
CKHRFNXPWCXRNU-IXQVAKKMSA-N
Compound name
1-(4-methoxyphenyl)-3-[(1R,2S,6R,7S)-1,7,8,9,10-pentamethyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.1773 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.18458 195.1
[M+Na]+ 436.16652 205.2
[M-H]- 412.17002 202.2
[M+NH4]+ 431.21112 217.4
[M+K]+ 452.14046 200.4
[M+H-H2O]+ 396.17456 192.8
[M+HCOO]- 458.17550 209.8
[M+CH3COO]- 472.19115 231.9
[M+Na-2H]- 434.15197 193.0
[M]+ 413.17675 202.6
[M]- 413.17785 202.6
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

No patent data available for this compound.