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]+ 255.279476 162.4
[M+Na]+ 277.261418 165.5
[M-H]- 253.264924 165.4
[M+NH4]+ 272.306023 182.9
[M+K]+ 293.235358 152.4
[M+H-H2O]+ 237.269460 161.4
[M+HCOO]- 299.270401 177.9
[M+CH3COO]- 313.286051 190.4
[M+Na-2H]- 275.246866 170.4
[M]+ 254.27165142 156.9
[M]- 254.27274858 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.