CID 135891762

1,1'-(thiodimethylene)bis(4-formylpyridinium chloride), dioxime

Structural Information

Molecular Formula
C14H16N4O2S
SMILES
C1=C[N+](=CC=C1/C=N/O)CSC[N+]2=CC=C(C=C2)/C=N/O
InChI
InChI=1S/C14H14N4O2S/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
InChIKey
ZCEPXHNXNSVPDK-UHFFFAOYSA-P
Compound name
(NE)-N-[[1-[[4-[(E)-hydroxyiminomethyl]pyridin-1-ium-1-yl]methylsulfanylmethyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.0994 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10668 165.9
[M+Na]+ 327.08862 172.5
[M-H]- 303.09212 170.4
[M+NH4]+ 322.13322 177.2
[M+K]+ 343.06256 155.9
[M+H-H2O]+ 287.09666 161.7
[M+HCOO]- 349.09760 184.4
[M+CH3COO]- 363.11325 191.1
[M+Na-2H]- 325.07407 175.8
[M]+ 304.09885 165.5
[M]- 304.09995 165.5
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.