CID 3006030

Nsc331982

Structural Information

Molecular Formula
C14H22N4S
SMILES
CC(C1=CC=CC=N1)NNC(=S)N2CCCCCC2
InChI
InChI=1S/C14H22N4S/c1-12(13-8-4-5-9-15-13)16-17-14(19)18-10-6-2-3-7-11-18/h4-5,8-9,12,16H,2-3,6-7,10-11H2,1H3,(H,17,19)
InChIKey
DREOIKBJHYVAPY-UHFFFAOYSA-N
Compound name
N'-(1-pyridin-2-ylethyl)azepane-1-carbothiohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

278.15652 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.16380 164.8
[M+Na]+ 301.14574 165.2
[M-H]- 277.14924 168.3
[M+NH4]+ 296.19034 176.3
[M+K]+ 317.11968 166.4
[M+H-H2O]+ 261.15378 154.9
[M+HCOO]- 323.15472 176.9
[M+CH3COO]- 337.17037 172.6
[M+Na-2H]- 299.13119 165.4
[M]+ 278.15597 156.4
[M]- 278.15707 156.4
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.