CID 135925402

Ad 138

Structural Information

Molecular Formula
C16H21N3O2S
SMILES
CC(C)SC1=CC=[N+](C=C1)COC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C16H20N3O2S/c1-14(2)22-16-5-9-19(10-6-16)13-21-12-18-7-3-15(4-8-18)11-17-20/h3-11,14H,12-13H2,1-2H3/q+1/p+1
InChIKey
ODMDPVFFXWKRER-UHFFFAOYSA-O
Compound name
(NE)-N-[[1-[(4-propan-2-ylsulfanylpyridin-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

319.13544 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.14272 167.7
[M+Na]+ 342.12466 184.4
[M+NH4]+ 337.16926 176.9
[M+K]+ 358.09860 176.6
[M-H]- 318.12816 174.6
[M+Na-2H]- 340.11011 177.4
[M]+ 319.13489 173.2
[M]- 319.13599 173.2
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.