CID 9571611

Nsc687304

Structural Information

Molecular Formula
C14H14N4O2S
SMILES
CC1=CN=C(C2=C1C(=CC=C2)OC(=O)C)/C=N/NC(=S)N
InChI
InChI=1S/C14H14N4O2S/c1-8-6-16-11(7-17-18-14(15)21)10-4-3-5-12(13(8)10)20-9(2)19/h3-7H,1-2H3,(H3,15,18,21)/b17-7+
InChIKey
HNJCGFUDXDBNGY-REZTVBANSA-N
Compound name
[1-[(E)-(carbamothioylhydrazinylidene)methyl]-4-methylisoquinolin-5-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.08374 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09102 167.3
[M+Na]+ 325.07296 174.7
[M-H]- 301.07646 171.4
[M+NH4]+ 320.11756 182.3
[M+K]+ 341.04690 170.5
[M+H-H2O]+ 285.08100 159.2
[M+HCOO]- 347.08194 186.1
[M+CH3COO]- 361.09759 212.1
[M+Na-2H]- 323.05841 170.3
[M]+ 302.08319 169.5
[M]- 302.08429 169.5
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.