CID 5371718

N-[(z)-1-(1-isoquinolyl)ethylideneamino]azepane-1-carbothioamide

Structural Information

Molecular Formula
C18H22N4S
SMILES
C/C(=N/NC(=S)N1CCCCCC1)/C2=NC=CC3=CC=CC=C32
InChI
InChI=1S/C18H22N4S/c1-14(17-16-9-5-4-8-15(16)10-11-19-17)20-21-18(23)22-12-6-2-3-7-13-22/h4-5,8-11H,2-3,6-7,12-13H2,1H3,(H,21,23)/b20-14-
InChIKey
FDUNWOMJVWUMFP-ZHZULCJRSA-N
Compound name
N-[(Z)-1-isoquinolin-1-ylethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.15652 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16380 177.3
[M+Na]+ 349.14574 179.5
[M-H]- 325.14924 182.9
[M+NH4]+ 344.19034 188.9
[M+K]+ 365.11968 179.2
[M+H-H2O]+ 309.15378 167.7
[M+HCOO]- 371.15472 189.8
[M+CH3COO]- 385.17037 185.2
[M+Na-2H]- 347.13119 179.1
[M]+ 326.15597 170.7
[M]- 326.15707 170.7
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.