CID 135903986

3-(hex-5'-yn-1'-yl)-2-((hydroxyimino)methyl)-1-(methoxymethyl)imidazolium chloride

Structural Information

Molecular Formula
C12H18N3O2
SMILES
COC[N+]1=C(N(C=C1)CCCCC#C)/C=N/O
InChI
InChI=1S/C12H17N3O2/c1-3-4-5-6-7-14-8-9-15(11-17-2)12(14)10-13-16/h1,8-10H,4-7,11H2,2H3/p+1
InChIKey
VXWRUANJHHFGGY-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-hex-5-ynyl-3-(methoxymethyl)imidazol-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

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14719 152.2
[M+Na]+ 259.12913 161.2
[M-H]- 235.13263 151.4
[M+NH4]+ 254.17373 166.6
[M+K]+ 275.10307 153.0
[M+H-H2O]+ 219.13717 140.3
[M+HCOO]- 281.13811 169.2
[M+CH3COO]- 295.15376 194.4
[M+Na-2H]- 257.11458 156.9
[M]+ 236.13936 148.9
[M]- 236.14046 148.9
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.