CID 14673

Brn 1347957

Structural Information

Molecular Formula
C18H27NOS
SMILES
C1CCC2(CC1)CCN(CC2)CCCC(=O)C3=CC=CS3
InChI
InChI=1S/C18H27NOS/c20-16(17-7-5-15-21-17)6-4-12-19-13-10-18(11-14-19)8-2-1-3-9-18/h5,7,15H,1-4,6,8-14H2
InChIKey
ZPERBBJJOARZRB-UHFFFAOYSA-N
Compound name
4-(3-azaspiro[5.5]undecan-3-yl)-1-thiophen-2-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.18134 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.18862 175.6
[M+Na]+ 328.17056 177.8
[M-H]- 304.17406 180.8
[M+NH4]+ 323.21516 192.9
[M+K]+ 344.14450 173.6
[M+H-H2O]+ 288.17860 167.6
[M+HCOO]- 350.17954 185.5
[M+CH3COO]- 364.19519 184.1
[M+Na-2H]- 326.15601 173.1
[M]+ 305.18079 170.0
[M]- 305.18189 170.0
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.