CID 135705462

1-((1'-hexyn-3'-yloxy)methyl)-2-((hydroxyimino)methyl)-3-methylimidazolium chloride

Structural Information

Molecular Formula
C12H18N3O2
SMILES
CCCC(C#C)OCN1C=C[N+](=C1/C=N/O)C
InChI
InChI=1S/C12H17N3O2/c1-4-6-11(5-2)17-10-15-8-7-14(3)12(15)9-13-16/h2,7-9,11H,4,6,10H2,1,3H3/p+1
InChIKey
IHKTVXKNZKFQCW-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-(hex-1-yn-3-yloxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

236.13991 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14719 153.5
[M+Na]+ 259.12913 162.1
[M-H]- 235.13263 152.7
[M+NH4]+ 254.17373 167.8
[M+K]+ 275.10307 154.4
[M+H-H2O]+ 219.13717 141.6
[M+HCOO]- 281.13811 169.6
[M+CH3COO]- 295.15376 195.1
[M+Na-2H]- 257.11458 157.0
[M]+ 236.13936 149.6
[M]- 236.14046 149.6
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.