CID 3006023

87555-53-1

Structural Information

Molecular Formula
C19H20N4S
SMILES
CC(C1=NC=CC2=CC=CC=C21)NNC(=S)NCC3=CC=CC=C3
InChI
InChI=1S/C19H20N4S/c1-14(18-17-10-6-5-9-16(17)11-12-20-18)22-23-19(24)21-13-15-7-3-2-4-8-15/h2-12,14,22H,13H2,1H3,(H2,21,23,24)
InChIKey
YRQVKIZGASSOQR-UHFFFAOYSA-N
Compound name
1-benzyl-3-(1-isoquinolin-1-ylethylamino)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

336.14087 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14815 174.6
[M+Na]+ 359.13009 179.0
[M-H]- 335.13359 179.8
[M+NH4]+ 354.17469 187.0
[M+K]+ 375.10403 172.5
[M+H-H2O]+ 319.13813 165.4
[M+HCOO]- 381.13907 191.9
[M+CH3COO]- 395.15472 183.6
[M+Na-2H]- 357.11554 180.3
[M]+ 336.14032 173.3
[M]- 336.14142 173.3
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.