CID 3001525

135813-00-2

Structural Information

Molecular Formula
C16H20ClNO4S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OCC2(COC2)C)Cl
InChI
InChI=1S/C16H20ClNO4S/c1-10(2)22-14(19)12-6-11(4-5-13(12)17)18-15(23)21-9-16(3)7-20-8-16/h4-6,10H,7-9H2,1-3H3,(H,18,23)
InChIKey
OOXDNWKNHFWPEV-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-[(3-methyloxetan-3-yl)methoxycarbothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.08017 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.08745 176.6
[M+Na]+ 380.06939 180.0
[M-H]- 356.07289 182.9
[M+NH4]+ 375.11399 184.3
[M+K]+ 396.04333 181.0
[M+H-H2O]+ 340.07743 165.1
[M+HCOO]- 402.07837 185.6
[M+CH3COO]- 416.09402 214.2
[M+Na-2H]- 378.05484 175.8
[M]+ 357.07962 191.5
[M]- 357.08072 191.5
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.