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]+ 320.142716 173.8
[M+Na]+ 342.124658 179.8
[M-H]- 318.128164 178.1
[M+NH4]+ 337.169263 184.8
[M+K]+ 358.098598 164.1
[M+H-H2O]+ 302.132700 169.6
[M+HCOO]- 364.133641 189.4
[M+CH3COO]- 378.149291 194.6
[M+Na-2H]- 340.110106 180.7
[M]+ 319.13489142 174.9
[M]- 319.13598858 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.