CID 45087

Su-3152

Structural Information

Molecular Formula
C19H30Cl4N2
SMILES
CC[N+](C)(CC)CCCCC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C
InChI
InChI=1S/C19H30Cl4N2/c1-5-24(3,6-2)10-8-7-9-11-25(4)12-14-15(13-25)17(21)19(23)18(22)16(14)20/h5-13H2,1-4H3/q+2
InChIKey
JDNFQYFHUXHBFI-UHFFFAOYSA-N
Compound name
diethyl-methyl-[5-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)pentyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.1163 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.12358 198.7
[M+Na]+ 449.10552 205.6
[M-H]- 425.10902 198.2
[M+NH4]+ 444.15012 213.3
[M+K]+ 465.07946 188.8
[M+H-H2O]+ 409.11356 198.9
[M+HCOO]- 471.11450 196.4
[M+CH3COO]- 485.13015 219.5
[M+Na-2H]- 447.09097 200.3
[M]+ 426.11575 201.0
[M]- 426.11685 201.0
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.