CID 9574981

3-furancarbothioamide, n-[[4-chloro-3-(1-pyrrolidinylimino)methyl]phenyl]-2-methyl

Structural Information

Molecular Formula
C17H18ClN3OS
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/N3CCCC3
InChI
InChI=1S/C17H18ClN3OS/c1-12-15(6-9-22-12)17(23)20-14-4-5-16(18)13(10-14)11-19-21-7-2-3-8-21/h4-6,9-11H,2-3,7-8H2,1H3,(H,20,23)/b19-11+
InChIKey
TZLDTFSTHOZIJD-YBFXNURJSA-N
Compound name
N-[4-chloro-3-[(E)-pyrrolidin-1-yliminomethyl]phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.0859 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.09318 185.4
[M+Na]+ 370.07512 193.2
[M-H]- 346.07862 196.3
[M+NH4]+ 365.11972 201.3
[M+K]+ 386.04906 188.1
[M+H-H2O]+ 330.08316 178.1
[M+HCOO]- 392.08410 200.3
[M+CH3COO]- 406.09975 196.5
[M+Na-2H]- 368.06057 182.5
[M]+ 347.08535 188.4
[M]- 347.08645 188.4
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.