CID 3001527

165549-78-0

Structural Information

Molecular Formula
C15H21NO3S2
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)SC
InChI
InChI=1S/C15H21NO3S2/c1-9(2)18-14(17)12-8-11(6-7-13(12)21-5)16-15(20)19-10(3)4/h6-10H,1-5H3,(H,16,20)
InChIKey
IGMYCPPAEIIVDP-UHFFFAOYSA-N
Compound name
propan-2-yl 2-methylsulfanyl-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.09628 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10356 174.2
[M+Na]+ 350.08550 178.5
[M-H]- 326.08900 176.8
[M+NH4]+ 345.13010 188.4
[M+K]+ 366.05944 174.8
[M+H-H2O]+ 310.09354 167.0
[M+HCOO]- 372.09448 183.1
[M+CH3COO]- 386.11013 210.4
[M+Na-2H]- 348.07095 169.8
[M]+ 327.09573 179.1
[M]- 327.09683 179.1
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.