CID 24833528

Niosh/br6370000

Structural Information

Molecular Formula
C21H32N2O3
SMILES
C[N+](C)(C)C1=CC=CC=C1OCC(COC2=CC=CC=C2[N+](C)(C)C)O
InChI
InChI=1S/C21H32N2O3/c1-22(2,3)18-11-7-9-13-20(18)25-15-17(24)16-26-21-14-10-8-12-19(21)23(4,5)6/h7-14,17,24H,15-16H2,1-6H3/q+2
InChIKey
NJKYJTABCFZHFX-UHFFFAOYSA-N
Compound name
[2-[2-hydroxy-3-[2-(trimethylazaniumyl)phenoxy]propoxy]phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.2413 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.24858 185.6
[M+Na]+ 383.23052 200.7
[M+NH4]+ 378.27512 194.8
[M+K]+ 399.20446 195.7
[M-H]- 359.23402 193.5
[M+Na-2H]- 381.21597 195.6
[M]+ 360.24075 191.0
[M]- 360.24185 191.0
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.