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]+ 322.121996 173.5
[M+Na]+ 344.103938 180.8
[M-H]- 320.107444 178.2
[M+NH4]+ 339.148543 184.3
[M+K]+ 360.077878 164.5
[M+H-H2O]+ 304.111980 169.7
[M+HCOO]- 366.112921 189.3
[M+CH3COO]- 380.128571 191.2
[M+Na-2H]- 342.089386 183.2
[M]+ 321.11417142 174.1
[M]- 321.11526858 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.