CID 131751426

3alpha-tigloyloxytropane n-oxide

Structural Information

Molecular Formula
C13H21NO3
SMILES
C/C=C(\C)/C(=O)OC1CC2CCC(C1)[N+]2(C)[O-]
InChI
InChI=1S/C13H21NO3/c1-4-9(2)13(15)17-12-7-10-5-6-11(8-12)14(10,3)16/h4,10-12H,5-8H2,1-3H3/b9-4+
InChIKey
VNARLHBYSZUQEN-RUDMXATFSA-N
Compound name
(8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl) (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.15215 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.15943 156.9
[M+Na]+ 262.14137 162.2
[M-H]- 238.14487 156.4
[M+NH4]+ 257.18597 177.8
[M+K]+ 278.11531 155.1
[M+H-H2O]+ 222.14941 157.0
[M+HCOO]- 284.15035 171.3
[M+CH3COO]- 298.16600 182.3
[M+Na-2H]- 260.12682 159.9
[M]+ 239.15160 152.7
[M]- 239.15270 152.7
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.