CID 135889837

27918-50-9

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂S

SMILES

CSC1=C[N+](=CC=C1)COC[N+]2=CC=C(C=C2)/C=N/O

InChI

InChI=1S/C14H16N3O2S/c1-20-14-3-2-6-17(10-14)12-19-11-16-7-4-13(5-8-16)9-15-18/h2-10H,11-12H2,1H3/q+1/p+1

InChIKey

SDBGOLGMZVUJIT-UHFFFAOYSA-O

Compound name

(NE)-N-[[1-[(3-methylsulfanylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.10416 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	292.111436	165.0
[M+Na]+	314.093378	172.3
[M-H]-	290.096884	169.7
[M+NH4]+	309.137983	177.3
[M+K]+	330.067318	156.5
[M+H-H2O]+	274.101420	161.1
[M+HCOO]-	336.102361	182.3
[M+CH3COO]-	350.118011	188.1
[M+Na-2H]-	312.078826	173.9
[M]+	291.10361142	166.1
[M]-	291.10470858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.