CID 377466

Nsc658923

Structural Information

Molecular Formula
C18H31NO3S
SMILES
CCCCCCCC(=O)N1C2CC3CCC2(C3(C)C)CS1(=O)=O
InChI
InChI=1S/C18H31NO3S/c1-4-5-6-7-8-9-16(20)19-15-12-14-10-11-18(15,17(14,2)3)13-23(19,21)22/h14-15H,4-13H2,1-3H3
InChIKey
JSPHNRUWCOHPAN-UHFFFAOYSA-N
Compound name
1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)octan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

341.20245 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.209726 181.2
[M+Na]+ 364.191668 189.3
[M-H]- 340.195174 184.0
[M+NH4]+ 359.236273 207.6
[M+K]+ 380.165608 185.6
[M+H-H2O]+ 324.199710 179.2
[M+HCOO]- 386.200651 192.8
[M+CH3COO]- 400.216301 209.1
[M+Na-2H]- 362.177116 179.6
[M]+ 341.20190142 187.8
[M]- 341.20299858 187.8
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

patents stripe