CID 5986631

Nsc327978

Structural Information

Molecular Formula
C15H18N4S
SMILES
CCCNC(=S)N/N=C(/C)\C1=NC=CC2=CC=CC=C21
InChI
InChI=1S/C15H18N4S/c1-3-9-17-15(20)19-18-11(2)14-13-7-5-4-6-12(13)8-10-16-14/h4-8,10H,3,9H2,1-2H3,(H2,17,19,20)/b18-11-
InChIKey
TUESDPRQZUCHHY-WQRHYEAKSA-N
Compound name
1-[(Z)-1-isoquinolin-1-ylethylideneamino]-3-propylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.1252 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.13248 164.6
[M+Na]+ 309.11442 170.0
[M-H]- 285.11792 168.4
[M+NH4]+ 304.15902 180.3
[M+K]+ 325.08836 165.3
[M+H-H2O]+ 269.12246 156.2
[M+HCOO]- 331.12340 183.3
[M+CH3COO]- 345.13905 209.6
[M+Na-2H]- 307.09987 169.3
[M]+ 286.12465 165.4
[M]- 286.12575 165.4
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.