CID 52625

73826-53-6

Structural Information

Molecular Formula
C16H34N2
SMILES
CC[N+](C)(CC)CC[N+]1(CC2CCCCC2C1)C
InChI
InChI=1S/C16H34N2/c1-5-17(3,6-2)11-12-18(4)13-15-9-7-8-10-16(15)14-18/h15-16H,5-14H2,1-4H3/q+2
InChIKey
CQAZMOOTRRNOQN-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2-yl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.2722 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.27948 162.4
[M+Na]+ 277.26142 165.5
[M-H]- 253.26492 165.4
[M+NH4]+ 272.30602 182.9
[M+K]+ 293.23536 152.4
[M+H-H2O]+ 237.26946 161.4
[M+HCOO]- 299.27040 177.9
[M+CH3COO]- 313.28605 190.4
[M+Na-2H]- 275.24687 170.4
[M]+ 254.27165 156.9
[M]- 254.27275 156.9
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.