CID 45085

Su-3125

Structural Information

Molecular Formula
C18H28Cl4N2
SMILES
CC[N+](C)(CC)CCCC[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)C
InChI
InChI=1S/C18H28Cl4N2/c1-5-23(3,6-2)9-7-8-10-24(4)11-13-14(12-24)16(20)18(22)17(21)15(13)19/h5-12H2,1-4H3/q+2
InChIKey
HVZMNZSBRALGKB-UHFFFAOYSA-N
Compound name
diethyl-methyl-[4-(4,5,6,7-tetrachloro-2-methyl-1,3-dihydroisoindol-2-ium-2-yl)butyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.10065 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.10793 194.3
[M+Na]+ 435.08987 201.6
[M-H]- 411.09337 193.9
[M+NH4]+ 430.13447 209.4
[M+K]+ 451.06381 185.0
[M+H-H2O]+ 395.09791 194.6
[M+HCOO]- 457.09885 192.2
[M+CH3COO]- 471.11450 216.8
[M+Na-2H]- 433.07532 196.4
[M]+ 412.10010 196.2
[M]- 412.10120 196.2
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.