CID 3000992

Nsc637493

Structural Information

Molecular Formula
C17H18ClNO3S
SMILES
CC1=COC(=C1C(=S)NC2=CC(=C(C=C2)Cl)C(=O)OC(C)C)C
InChI
InChI=1S/C17H18ClNO3S/c1-9(2)22-17(20)13-7-12(5-6-14(13)18)19-16(23)15-10(3)8-21-11(15)4/h5-9H,1-4H3,(H,19,23)
InChIKey
SLLNTNIYGWSEOC-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(2,4-dimethylfuran-3-carbothioyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.06958 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07686 182.7
[M+Na]+ 374.05880 191.2
[M-H]- 350.06230 191.1
[M+NH4]+ 369.10340 198.0
[M+K]+ 390.03274 187.2
[M+H-H2O]+ 334.06684 177.2
[M+HCOO]- 396.06778 195.3
[M+CH3COO]- 410.08343 213.7
[M+Na-2H]- 372.04425 178.8
[M]+ 351.06903 190.5
[M]- 351.07013 190.5
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.