CID 6400299

Pett pyridazinyl deriv.

Structural Information

Molecular Formula
C15H16Cl2FN4OS
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)N[N+]2=NC=C(C=C2)Cl)Cl
InChI
InChI=1S/C15H15Cl2FN4OS/c1-2-23-13-4-3-12(18)11(14(13)17)5-7-19-15(24)21-22-8-6-10(16)9-20-22/h3-4,6,8-9H,2,5,7H2,1H3,(H-,19,20,21,24)/p+1
InChIKey
BTRLKRGVCIXAMP-UHFFFAOYSA-O
Compound name
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(4-chloropyridazin-1-ium-1-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.0406 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04788 179.7
[M+Na]+ 412.02982 188.0
[M-H]- 388.03332 182.1
[M+NH4]+ 407.07442 190.0
[M+K]+ 428.00376 174.8
[M+H-H2O]+ 372.03786 173.9
[M+HCOO]- 434.03880 186.3
[M+CH3COO]- 448.05445 212.6
[M+Na-2H]- 410.01527 182.6
[M]+ 389.04005 182.9
[M]- 389.04115 182.9
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.