CID 3006028

Chembl171612

Structural Information

Molecular Formula
C18H24N4S
SMILES
CC(C1=NC=CC2=CC=CC=C21)NNC(=S)N3CCCCCC3
InChI
InChI=1S/C18H24N4S/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/h4-5,8-11,14,20H,2-3,6-7,12-13H2,1H3,(H,21,23)
InChIKey
WZRVEQYVALUKNO-UHFFFAOYSA-N
Compound name
N'-(1-isoquinolin-1-ylethyl)azepane-1-carbothiohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.17218 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17946 177.1
[M+Na]+ 351.16140 178.5
[M-H]- 327.16490 181.3
[M+NH4]+ 346.20600 187.9
[M+K]+ 367.13534 178.0
[M+H-H2O]+ 311.16944 167.7
[M+HCOO]- 373.17038 188.0
[M+CH3COO]- 387.18603 184.3
[M+Na-2H]- 349.14685 178.7
[M]+ 328.17163 169.6
[M]- 328.17273 169.6
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.