CID 3001123

149488-39-1

Structural Information

Molecular Formula
C17H20FN3OS
SMILES
CCOC1=C(C(=CC=C1)F)CCNC(=S)NC2=NC=C(C=C2)C
InChI
InChI=1S/C17H20FN3OS/c1-3-22-15-6-4-5-14(18)13(15)9-10-19-17(23)21-16-8-7-12(2)11-20-16/h4-8,11H,3,9-10H2,1-2H3,(H2,19,20,21,23)
InChIKey
QOWQLJPKVFLTTM-UHFFFAOYSA-N
Compound name
1-[2-(2-ethoxy-6-fluorophenyl)ethyl]-3-(5-methyl-2-pyridinyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

333.1311 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.138376 176.5
[M+Na]+ 356.120318 183.1
[M-H]- 332.123824 180.4
[M+NH4]+ 351.164923 189.2
[M+K]+ 372.094258 177.0
[M+H-H2O]+ 316.128360 166.6
[M+HCOO]- 378.129301 193.7
[M+CH3COO]- 392.144951 214.0
[M+Na-2H]- 354.105766 177.4
[M]+ 333.13055142 177.9
[M]- 333.13164858 177.9
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.