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 186.4
[M+Na]+ 383.23052 190.0
[M-H]- 359.23402 194.2
[M+NH4]+ 378.27512 198.8
[M+K]+ 399.20446 177.3
[M+H-H2O]+ 343.23856 183.5
[M+HCOO]- 405.23950 206.9
[M+CH3COO]- 419.25515 212.1
[M+Na-2H]- 381.21597 196.3
[M]+ 360.24075 188.1
[M]- 360.24185 188.1
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.