CID 5277321

Thiourea, [4-(octahydro-2(1h)-isoquinolinyl)phenyl]-

Structural Information

Molecular Formula
C16H23N3S
SMILES
C1CCC2CN(CCC2C1)C3=CC=C(C=C3)NC(=S)N
InChI
InChI=1S/C16H23N3S/c17-16(20)18-14-5-7-15(8-6-14)19-10-9-12-3-1-2-4-13(12)11-19/h5-8,12-13H,1-4,9-11H2,(H3,17,18,20)
InChIKey
XDLWTDDWPOSDFD-UHFFFAOYSA-N
Compound name
[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

289.16125 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.16853 164.4
[M+Na]+ 312.15047 167.1
[M-H]- 288.15397 168.1
[M+NH4]+ 307.19507 178.9
[M+K]+ 328.12441 161.5
[M+H-H2O]+ 272.15851 156.2
[M+HCOO]- 334.15945 175.0
[M+CH3COO]- 348.17510 172.8
[M+Na-2H]- 310.13592 165.2
[M]+ 289.16070 156.0
[M]- 289.16180 156.0
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