CID 9574540

178870-44-5

Structural Information

Molecular Formula
C16H13ClN2O2S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)/C=N/OCC#C
InChI
InChI=1S/C16H13ClN2O2S/c1-3-7-21-18-10-12-9-13(4-5-15(12)17)19-16(22)14-6-8-20-11(14)2/h1,4-6,8-10H,7H2,2H3,(H,19,22)/b18-10+
InChIKey
DVDNGOFCVWSCKE-VCHYOVAHSA-N
Compound name
N-[4-chloro-3-[(E)-prop-2-ynoxyiminomethyl]phenyl]-2-methylfuran-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.03864 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04592 184.7
[M+Na]+ 355.02786 196.2
[M-H]- 331.03136 191.6
[M+NH4]+ 350.07246 199.0
[M+K]+ 371.00180 189.6
[M+H-H2O]+ 315.03590 172.0
[M+HCOO]- 377.03684 196.3
[M+CH3COO]- 391.05249 216.3
[M+Na-2H]- 353.01331 183.3
[M]+ 332.03809 185.4
[M]- 332.03919 185.4
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.