CID 3000977

178870-43-4

Structural Information

Molecular Formula
C18H18ClNO3S
SMILES
CC1=C(C=CO1)C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)(C)C=C
InChI
InChI=1S/C18H18ClNO3S/c1-5-18(3,4)23-17(21)14-10-12(6-7-15(14)19)20-16(24)13-8-9-22-11(13)2/h5-10H,1H2,2-4H3,(H,20,24)
InChIKey
MVMUALXEHIIBGE-UHFFFAOYSA-N
Compound name
2-methylbut-3-en-2-yl 2-chloro-5-[(2-methylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.06958 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07686 187.0
[M+Na]+ 386.05880 195.1
[M-H]- 362.06230 195.1
[M+NH4]+ 381.10340 201.6
[M+K]+ 402.03274 190.3
[M+H-H2O]+ 346.06684 181.4
[M+HCOO]- 408.06778 199.0
[M+CH3COO]- 422.08343 214.1
[M+Na-2H]- 384.04425 185.4
[M]+ 363.06903 194.0
[M]- 363.07013 194.0
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.