CID 12282872

Mb327

Structural Information

Molecular Formula
C21H32N2
SMILES
CC(C)(C)C1=CC=[N+](C=C1)CCC[N+]2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C21H32N2/c1-20(2,3)18-8-14-22(15-9-18)12-7-13-23-16-10-19(11-17-23)21(4,5)6/h8-11,14-17H,7,12-13H2,1-6H3/q+2
InChIKey
OBKUQIPOSJEQDO-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-[3-(4-tert-butylpyridin-1-ium-1-yl)propyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

1
Patents

312.25656 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.26384 184.1
[M+Na]+ 335.24578 190.3
[M-H]- 311.24928 188.4
[M+NH4]+ 330.29038 196.0
[M+K]+ 351.21972 174.7
[M+H-H2O]+ 295.25382 180.7
[M+HCOO]- 357.25476 199.4
[M+CH3COO]- 371.27041 197.8
[M+Na-2H]- 333.23123 193.6
[M]+ 312.25601 183.7
[M]- 312.25711 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe