CID 135705408

Wr 254416

Structural Information

Molecular Formula
C10H14N3O2
SMILES
C[N+]1=C(N(C=C1)COCCC#C)/C=N/O
InChI
InChI=1S/C10H13N3O2/c1-3-4-7-15-9-13-6-5-12(2)10(13)8-11-14/h1,5-6,8H,4,7,9H2,2H3/p+1
InChIKey
UPNRXCOKTCKGBI-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-(but-3-ynoxymethyl)-3-methylimidazol-3-ium-2-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

208.1086 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11588 144.3
[M+Na]+ 231.09782 154.0
[M-H]- 207.10132 143.7
[M+NH4]+ 226.14242 159.7
[M+K]+ 247.07176 146.3
[M+H-H2O]+ 191.10586 132.7
[M+HCOO]- 253.10680 161.9
[M+CH3COO]- 267.12245 189.0
[M+Na-2H]- 229.08327 149.9
[M]+ 208.10805 140.4
[M]- 208.10915 140.4
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.