CID 21118494

68310-85-0

Structural Information

Molecular Formula
C14H21NO2S
SMILES
C1CCC(CC1)SN2C(=O)[C@@H]3CCCC[C@@H]3C2=O
InChI
InChI=1S/C14H21NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h10-12H,1-9H2/t11-,12+
InChIKey
YFQKGNTXACFMOY-TXEJJXNPSA-N
Compound name
(3aR,7aS)-2-cyclohexylsulfanyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.1293 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.13658 162.7
[M+Na]+ 290.11852 167.1
[M-H]- 266.12202 167.3
[M+NH4]+ 285.16312 181.0
[M+K]+ 306.09246 163.3
[M+H-H2O]+ 250.12656 156.1
[M+HCOO]- 312.12750 172.1
[M+CH3COO]- 326.14315 172.5
[M+Na-2H]- 288.10397 159.5
[M]+ 267.12875 157.2
[M]- 267.12985 157.2
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.