CID 9554750

Nsc667876

Structural Information

Molecular Formula
C14H20N4S
SMILES
CC1=NC(=CC=C1)/C=N/NC(=S)N2CCCCCC2
InChI
InChI=1S/C14H20N4S/c1-12-7-6-8-13(16-12)11-15-17-14(19)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10H2,1H3,(H,17,19)/b15-11+
InChIKey
WCELUABOGMNLGI-RVDMUPIBSA-N
Compound name
N-[(E)-(6-methylpyridin-2-yl)methylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.14087 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14815 165.3
[M+Na]+ 299.13009 167.6
[M-H]- 275.13359 170.3
[M+NH4]+ 294.17469 177.9
[M+K]+ 315.10403 168.3
[M+H-H2O]+ 259.13813 155.2
[M+HCOO]- 321.13907 179.8
[M+CH3COO]- 335.15472 203.2
[M+Na-2H]- 297.11554 166.3
[M]+ 276.14032 158.7
[M]- 276.14142 158.7
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.