CID 9571612

Unii-nz8uws69yp

Structural Information

Molecular Formula
C15H17N5OS
SMILES
CCN(C1=CN=C(C2=CC=CC=C21)/C=N/NC(=S)N)C(=O)C
InChI
InChI=1S/C15H17N5OS/c1-3-20(10(2)21)14-9-17-13(8-18-19-15(16)22)11-6-4-5-7-12(11)14/h4-9H,3H2,1-2H3,(H3,16,19,22)/b18-8+
InChIKey
WUJQBTMYHQXKTJ-QGMBQPNBSA-N
Compound name
N-[1-[(E)-(carbamothioylhydrazinylidene)methyl]isoquinolin-4-yl]-N-ethylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.1154 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12268 171.8
[M+Na]+ 338.10462 177.3
[M-H]- 314.10812 176.8
[M+NH4]+ 333.14922 186.3
[M+K]+ 354.07856 173.7
[M+H-H2O]+ 298.11266 162.9
[M+HCOO]- 360.11360 191.5
[M+CH3COO]- 374.12925 220.1
[M+Na-2H]- 336.09007 174.9
[M]+ 315.11485 173.1
[M]- 315.11595 173.1
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.