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 152.1
[M+Na]+ 259.12913 163.6
[M+NH4]+ 254.17373 155.5
[M+K]+ 275.10307 156.8
[M-H]- 235.13263 145.4
[M+Na-2H]- 257.11458 153.8
[M]+ 236.13936 151.0
[M]- 236.14046 151.0
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.