CID 3000235

Hi-310

Structural Information

Molecular Formula
C17H18F3N3O2S
SMILES
COC1=CC(=C(C=C1)OC)CCNC(=S)NC2=NC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C17H18F3N3O2S/c1-24-13-4-5-14(25-2)11(9-13)7-8-21-16(26)23-15-6-3-12(10-22-15)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H2,21,22,23,26)
InChIKey
OFWXMNVLFDQHNV-UHFFFAOYSA-N
Compound name
1-[2-(2,5-dimethoxyphenyl)ethyl]-3-[5-(trifluoromethyl)pyridin-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.10718 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11446 185.9
[M+Na]+ 408.09640 192.7
[M-H]- 384.09990 187.1
[M+NH4]+ 403.14100 196.2
[M+K]+ 424.07034 186.8
[M+H-H2O]+ 368.10444 174.2
[M+HCOO]- 430.10538 199.5
[M+CH3COO]- 444.12103 221.2
[M+Na-2H]- 406.08185 186.8
[M]+ 385.10663 185.8
[M]- 385.10773 185.9
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.