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 173.8
[M+Na]+ 342.12466 179.8
[M-H]- 318.12816 178.1
[M+NH4]+ 337.16926 184.8
[M+K]+ 358.09860 164.1
[M+H-H2O]+ 302.13270 169.6
[M+HCOO]- 364.13364 189.4
[M+CH3COO]- 378.14929 194.6
[M+Na-2H]- 340.11011 180.7
[M]+ 319.13489 174.9
[M]- 319.13599 174.9
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.