CID 3001153

181305-27-1

Structural Information

Molecular Formula
C16H16ClFIN3OS
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)I)Cl
InChI
InChI=1S/C16H16ClFIN3OS/c1-2-23-13-5-4-12(18)11(15(13)17)7-8-20-16(24)22-14-6-3-10(19)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKey
JJMUSKOQMJXJNA-UHFFFAOYSA-N
Compound name
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-iodopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

478.97314 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.98042 192.4
[M+Na]+ 501.96236 193.4
[M-H]- 477.96586 189.3
[M+NH4]+ 497.00696 199.9
[M+K]+ 517.93630 191.9
[M+H-H2O]+ 461.97040 179.9
[M+HCOO]- 523.97134 200.4
[M+CH3COO]- 537.98699 224.8
[M+Na-2H]- 499.94781 180.6
[M]+ 478.97259 193.1
[M]- 478.97369 193.1
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.