CID 135705508

2-((hydroxyimino)methyl)-3-methyl-1-(((1'-phenylbut-1'-yl)oxy)methyl)imidazolium chloride

Structural Information

Molecular Formula
C16H22N3O2
SMILES
CCCC(C1=CC=CC=C1)OCN2C=C[N+](=C2/C=N/O)C
InChI
InChI=1S/C16H21N3O2/c1-3-7-15(14-8-5-4-6-9-14)21-13-19-11-10-18(2)16(19)12-17-20/h4-6,8-12,15H,3,7,13H2,1-2H3/p+1
InChIKey
HZCMLCNANVNZGJ-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-methyl-3-(1-phenylbutoxymethyl)imidazol-1-ium-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.1712 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17848 170.2
[M+Na]+ 311.16042 176.5
[M-H]- 287.16392 174.5
[M+NH4]+ 306.20502 184.3
[M+K]+ 327.13436 167.5
[M+H-H2O]+ 271.16846 163.6
[M+HCOO]- 333.16940 192.4
[M+CH3COO]- 347.18505 196.8
[M+Na-2H]- 309.14587 175.1
[M]+ 288.17065 171.9
[M]- 288.17175 171.9
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.