CID 52579

73816-67-8

Structural Information

Molecular Formula
C16H32N2
SMILES
CC[N+](C)(CC)CC[N+]1(CC2CC=CCC2C1)C
InChI
InChI=1S/C16H32N2/c1-5-17(3,6-2)11-12-18(4)13-15-9-7-8-10-16(15)14-18/h7-8,15-16H,5-6,9-14H2,1-4H3/q+2
InChIKey
NNSABTDFFYFROW-UHFFFAOYSA-N
Compound name
diethyl-methyl-[2-(2-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-ium-2-yl)ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.25655 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.263826 161.1
[M+Na]+ 275.245768 165.2
[M-H]- 251.249274 164.6
[M+NH4]+ 270.290373 181.8
[M+K]+ 291.219708 151.9
[M+H-H2O]+ 235.253810 160.1
[M+HCOO]- 297.254751 178.1
[M+CH3COO]- 311.270401 190.0
[M+Na-2H]- 273.231216 170.0
[M]+ 252.25600142 157.0
[M]- 252.25709858 157.0
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.