CID 5277319

832098-93-8

Structural Information

Molecular Formula
C16H16FN3S
SMILES
C1CN(CC2=CC=CC=C21)C3=C(C=C(C=C3)NC(=S)N)F
InChI
InChI=1S/C16H16FN3S/c17-14-9-13(19-16(18)21)5-6-15(14)20-8-7-11-3-1-2-4-12(11)10-20/h1-6,9H,7-8,10H2,(H3,18,19,21)
InChIKey
YNJXVPMWZQAFSE-UHFFFAOYSA-N
Compound name
[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-fluorophenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

301.1049 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11218 165.0
[M+Na]+ 324.09412 171.7
[M-H]- 300.09762 168.8
[M+NH4]+ 319.13872 179.4
[M+K]+ 340.06806 164.8
[M+H-H2O]+ 284.10216 155.9
[M+HCOO]- 346.10310 178.7
[M+CH3COO]- 360.11875 174.7
[M+Na-2H]- 322.07957 167.2
[M]+ 301.10435 160.1
[M]- 301.10545 160.1
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

patents stripe