CID 135705406

3-tert-butyl-1-((3'-butyn-1'-yloxy)methyl)-2-((hydroxyimino)methyl)imidazolium chloride

Structural Information

Molecular Formula
C13H20N3O2
SMILES
CC(C)(C)N1C=C[N+](=C1/C=N/O)COCCC#C
InChI
InChI=1S/C13H19N3O2/c1-5-6-9-18-11-15-7-8-16(13(2,3)4)12(15)10-14-17/h1,7-8,10H,6,9,11H2,2-4H3/p+1
InChIKey
NVVDQQQAUVJSNL-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-tert-butyl-3-(but-3-ynoxymethyl)imidazol-3-ium-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.15555 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16283 160.4
[M+Na]+ 273.14477 169.3
[M-H]- 249.14827 159.8
[M+NH4]+ 268.18937 174.5
[M+K]+ 289.11871 161.5
[M+H-H2O]+ 233.15281 149.0
[M+HCOO]- 295.15375 175.7
[M+CH3COO]- 309.16940 196.7
[M+Na-2H]- 271.13022 165.2
[M]+ 250.15500 156.8
[M]- 250.15610 156.8
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.