CID 3005873

Nsc687326

Structural Information

Molecular Formula
C18H15N5OS
SMILES
CC1=C(N2C(=NNC2=S)C3=CC=CC=C13)C(=O)NNC4=CC=CC=C4
InChI
InChI=1S/C18H15N5OS/c1-11-13-9-5-6-10-14(13)16-20-22-18(25)23(16)15(11)17(24)21-19-12-7-3-2-4-8-12/h2-10,19H,1H3,(H,21,24)(H,22,25)
InChIKey
MJRUJKFFSGXJIB-UHFFFAOYSA-N
Compound name
6-methyl-N'-phenyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-a]isoquinoline-5-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.09973 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10701 177.5
[M+Na]+ 372.08895 188.3
[M-H]- 348.09245 182.1
[M+NH4]+ 367.13355 190.1
[M+K]+ 388.06289 180.0
[M+H-H2O]+ 332.09699 169.2
[M+HCOO]- 394.09793 193.6
[M+CH3COO]- 408.11358 187.8
[M+Na-2H]- 370.07440 182.9
[M]+ 349.09918 179.8
[M]- 349.10028 179.8
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.