CID 5468313

Nsc668366

Structural Information

Molecular Formula
C17H27NO5S
SMILES
CCSC(=O)/C=C/1\CN(C1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H27NO5S/c1-8-24-12(19)9-11-10-18(15(21)23-17(5,6)7)13(11)14(20)22-16(2,3)4/h9,13H,8,10H2,1-7H3/b11-9+
InChIKey
MWJGINGFPOXZFR-PKNBQFBNSA-N
Compound name
ditert-butyl (3E)-3-(2-ethylsulfanyl-2-oxoethylidene)azetidine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.16098 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.16826 186.2
[M+Na]+ 380.15020 188.0
[M-H]- 356.15370 187.1
[M+NH4]+ 375.19480 191.8
[M+K]+ 396.12414 190.1
[M+H-H2O]+ 340.15824 174.0
[M+HCOO]- 402.15918 193.7
[M+CH3COO]- 416.17483 214.3
[M+Na-2H]- 378.13565 182.0
[M]+ 357.16043 200.8
[M]- 357.16153 200.8
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.