CID 135935686

Ad 136

Structural Information

Molecular Formula
C15H19N3O2S
SMILES
CCSC1=CC=[N+](C=C1)COC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C15H18N3O2S/c1-2-21-15-5-9-18(10-6-15)13-20-12-17-7-3-14(4-8-17)11-16-19/h3-11H,2,12-13H2,1H3/q+1/p+1
InChIKey
AVKLKUNRLYDTTQ-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-[(4-ethylsulfanylpyridin-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

305.1198 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.12708 169.5
[M+Na]+ 328.10902 176.3
[M-H]- 304.11252 173.9
[M+NH4]+ 323.15362 181.2
[M+K]+ 344.08296 160.3
[M+H-H2O]+ 288.11706 165.3
[M+HCOO]- 350.11800 186.4
[M+CH3COO]- 364.13365 191.0
[M+Na-2H]- 326.09447 177.9
[M]+ 305.11925 170.8
[M]- 305.12035 170.8
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.