CID 9554693

Uc57

Structural Information

Molecular Formula

C₁₆H₁₅ClN₂O₂S

SMILES

CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OCC=C

InChI

InChI=1S/C16H15ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h3-6,8-10H,1,7H2,2H3,(H,19,22)/b18-10+

InChIKey

DJSIDTVOVQBTCC-VCHYOVAHSA-N

Compound name

N-[4-chloro-3-[(E)-prop-2-enoxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 18
Patents: 334.0543 Da
Monoisotopic Mass: 4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	335.061576	180.4
[M+Na]+	357.043518	189.1
[M-H]-	333.047024	189.6
[M+NH4]+	352.088123	196.5
[M+K]+	373.017458	183.7
[M+H-H2O]+	317.051560	173.7
[M+HCOO]-	379.052501	197.6
[M+CH3COO]-	393.068151	212.2
[M+Na-2H]-	355.028966	180.2
[M]+	334.05375142	187.3
[M]-	334.05484858	187.3

Literature stripe

literature stripe

Patent stripe

patents stripe