CID 496736

Nsc697892

Structural Information

Molecular Formula
C18H29NO3S
SMILES
CC(CCC(=O)N1C2CC3CCC2(C3(C)C)CS1(=O)=O)CC=C
InChI
InChI=1S/C18H29NO3S/c1-5-6-13(2)7-8-16(20)19-15-11-14-9-10-18(15,17(14,3)4)12-23(19,21)22/h5,13-15H,1,6-12H2,2-4H3
InChIKey
GUDJFVSIVSVROS-UHFFFAOYSA-N
Compound name
1-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-methylhept-6-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.18683 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19411 180.9
[M+Na]+ 362.17605 188.9
[M-H]- 338.17955 183.7
[M+NH4]+ 357.22065 207.2
[M+K]+ 378.14999 185.2
[M+H-H2O]+ 322.18409 179.4
[M+HCOO]- 384.18503 191.5
[M+CH3COO]- 398.20068 209.2
[M+Na-2H]- 360.16150 178.4
[M]+ 339.18628 186.2
[M]- 339.18738 186.2
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.