CID 135939309

Ad 108a

Structural Information

Molecular Formula
C15H19N3O3S
SMILES
CS(=O)(=O)C1=C[N+](=CC=C1)CCC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C15H18N3O3S/c1-22(20,21)15-4-2-7-18(13-15)9-3-8-17-10-5-14(6-11-17)12-16-19/h2,4-7,10-13H,3,8-9H2,1H3/q+1/p+1
InChIKey
SMEOOJXVSSGETC-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-[3-(3-methylsulfonylpyridin-1-ium-1-yl)propyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.11472 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12200 173.5
[M+Na]+ 344.10394 180.8
[M-H]- 320.10744 178.2
[M+NH4]+ 339.14854 184.3
[M+K]+ 360.07788 164.5
[M+H-H2O]+ 304.11198 169.7
[M+HCOO]- 366.11292 189.3
[M+CH3COO]- 380.12857 191.2
[M+Na-2H]- 342.08939 183.2
[M]+ 321.11417 174.1
[M]- 321.11527 174.1
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.