CID 3033728

87587-17-5

Structural Information

Molecular Formula
C14H22N4OS
SMILES
CC(C1=CC=CC=[N+]1[O-])NNC(=S)N2CCCCCC2
InChI
InChI=1S/C14H22N4OS/c1-12(13-8-4-7-11-18(13)19)15-16-14(20)17-9-5-2-3-6-10-17/h4,7-8,11-12,15H,2-3,5-6,9-10H2,1H3,(H,16,20)
InChIKey
IDOMWCHALKDGQZ-UHFFFAOYSA-N
Compound name
N'-[1-(1-oxidopyridin-1-ium-2-yl)ethyl]azepane-1-carbothiohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.15143 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15871 167.6
[M+Na]+ 317.14065 167.6
[M-H]- 293.14415 170.0
[M+NH4]+ 312.18525 177.6
[M+K]+ 333.11459 164.2
[M+H-H2O]+ 277.14869 162.3
[M+HCOO]- 339.14963 178.9
[M+CH3COO]- 353.16528 195.2
[M+Na-2H]- 315.12610 169.1
[M]+ 294.15088 156.7
[M]- 294.15198 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.