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]+ 342.20973 181.2
[M+Na]+ 364.19167 189.3
[M-H]- 340.19517 184.0
[M+NH4]+ 359.23627 207.6
[M+K]+ 380.16561 185.6
[M+H-H2O]+ 324.19971 179.2
[M+HCOO]- 386.20065 192.8
[M+CH3COO]- 400.21630 209.1
[M+Na-2H]- 362.17712 179.6
[M]+ 341.20190 187.8
[M]- 341.20300 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