CID 2797417

Maybridge1_000789

Structural Information

Molecular Formula
C19H22FN3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)CCC(=O)NNC(=S)NC2=CC=C(C=C2)F
InChI
InChI=1S/C19H22FN3O4S/c1-25-15-10-12(11-16(26-2)18(15)27-3)4-9-17(24)22-23-19(28)21-14-7-5-13(20)6-8-14/h5-8,10-11H,4,9H2,1-3H3,(H,22,24)(H2,21,23,28)
InChIKey
OBTHFAHBFZEWSW-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

407.1315 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.138776 194.3
[M+Na]+ 430.120718 199.0
[M-H]- 406.124224 199.3
[M+NH4]+ 425.165323 204.5
[M+K]+ 446.094658 194.9
[M+H-H2O]+ 390.128760 183.8
[M+HCOO]- 452.129701 212.5
[M+CH3COO]- 466.145351 229.2
[M+Na-2H]- 428.106166 193.5
[M]+ 407.13095142 198.1
[M]- 407.13204858 198.1
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.