CID 81615

3958 r.p.

Structural Information

Molecular Formula
C21H42N3O3
SMILES
C[N+](C)(C)CCOC1=C(C(=CC=C1)OCC[N+](C)(C)C)OCC[N+](C)(C)C
InChI
InChI=1S/C21H42N3O3/c1-22(2,3)13-16-25-19-11-10-12-20(26-17-14-23(4,5)6)21(19)27-18-15-24(7,8)9/h10-12H,13-18H2,1-9H3/q+3
InChIKey
VOCHKGXDLPVTQU-UHFFFAOYSA-N
Compound name
2-[2,3-bis[2-(trimethylazaniumyl)ethoxy]phenoxy]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.32263 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.32991 189.0
[M+Na]+ 407.31185 192.2
[M-H]- 383.31535 196.0
[M+NH4]+ 402.35645 243.3
[M+K]+ 423.28579 176.5
[M+H-H2O]+ 367.31989 189.5
[M+HCOO]- 429.32083 269.1
[M+CH3COO]- 443.33648 220.6
[M+Na-2H]- 405.29730 202.9
[M]+ 384.32208 194.2
[M]- 384.32318 194.2
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.