CID 3001522

135813-22-8

Structural Information

Molecular Formula
C14H19NO3S2
SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)SC
InChI
InChI=1S/C14H19NO3S2/c1-5-17-13(16)11-8-10(6-7-12(11)20-4)15-14(19)18-9(2)3/h6-9H,5H2,1-4H3,(H,15,19)
InChIKey
AJSPUUKEJYNNPR-UHFFFAOYSA-N
Compound name
ethyl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.08063 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.08791 170.1
[M+Na]+ 336.06985 175.3
[M-H]- 312.07335 172.9
[M+NH4]+ 331.11445 185.0
[M+K]+ 352.04379 171.2
[M+H-H2O]+ 296.07789 163.0
[M+HCOO]- 358.07883 180.4
[M+CH3COO]- 372.09448 206.6
[M+Na-2H]- 334.05530 167.1
[M]+ 313.08008 175.3
[M]- 313.08118 175.3
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.