CID 3001081

181305-26-0

Structural Information

Molecular Formula
C16H16Cl2FN3OS
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Cl)Cl
InChI
InChI=1S/C16H16Cl2FN3OS/c1-2-23-13-5-4-12(19)11(15(13)18)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKey
NIINQTIUVDCATJ-UHFFFAOYSA-N
Compound name
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-chloropyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.0375 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.04478 182.6
[M+Na]+ 410.02672 191.2
[M-H]- 386.03022 186.2
[M+NH4]+ 405.07132 194.7
[M+K]+ 426.00066 183.0
[M+H-H2O]+ 370.03476 174.8
[M+HCOO]- 432.03570 190.5
[M+CH3COO]- 446.05135 219.8
[M+Na-2H]- 408.01217 182.3
[M]+ 387.03695 187.4
[M]- 387.03805 187.4
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.