CID 9574982

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

Structural Information

Molecular Formula
C17H18ClN3O2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/N3CCOCC3
InChI
InChI=1S/C17H18ClN3O2S/c1-12-15(4-7-23-12)17(24)20-14-2-3-16(18)13(10-14)11-19-21-5-8-22-9-6-21/h2-4,7,10-11H,5-6,8-9H2,1H3,(H,20,24)/b19-11+
InChIKey
SYZVRVLLPJUBBX-YBFXNURJSA-N
Compound name
N-[4-chloro-3-[(E)-morpholin-4-yliminomethyl]phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.0808 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.08808 188.1
[M+Na]+ 386.07002 194.8
[M-H]- 362.07352 198.8
[M+NH4]+ 381.11462 199.8
[M+K]+ 402.04396 190.9
[M+H-H2O]+ 346.07806 180.1
[M+HCOO]- 408.07900 200.0
[M+CH3COO]- 422.09465 198.2
[M+Na-2H]- 384.05547 187.5
[M]+ 363.08025 190.6
[M]- 363.08135 190.6
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.