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]+ 253.26383 161.1
[M+Na]+ 275.24577 165.2
[M-H]- 251.24927 164.6
[M+NH4]+ 270.29037 181.8
[M+K]+ 291.21971 151.9
[M+H-H2O]+ 235.25381 160.1
[M+HCOO]- 297.25475 178.1
[M+CH3COO]- 311.27040 190.0
[M+Na-2H]- 273.23122 170.0
[M]+ 252.25600 157.0
[M]- 252.25710 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.