CID 26484

Trimethidinium methosulfate

Structural Information

Molecular Formula
C17H36N2
SMILES
CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C
InChI
InChI=1S/C17H36N2/c1-16(2)15-9-10-17(16,3)14-19(7,13-15)12-8-11-18(4,5)6/h15H,8-14H2,1-7H3/q+2
InChIKey
GPUGLFZXYGTLBI-UHFFFAOYSA-N
Compound name
trimethyl-[3-(1,3,8,8-tetramethyl-3-azoniabicyclo[3.2.1]octan-3-yl)propyl]azanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

25
References

557
Patents

268.28784 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.295116 159.9
[M+Na]+ 291.277058 165.9
[M-H]- 267.280564 162.6
[M+NH4]+ 286.321663 184.8
[M+K]+ 307.250998 153.0
[M+H-H2O]+ 251.285100 160.9
[M+HCOO]- 313.286041 175.0
[M+CH3COO]- 327.301691 195.1
[M+Na-2H]- 289.262506 170.6
[M]+ 268.28729142 157.8
[M]- 268.28838858 157.8
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