CID 5277320

[4-(3,4-dihydro-1h-isoquinolin-2-yl)phenyl]thiourea

Structural Information

Molecular Formula
C16H17N3S
SMILES
C1CN(CC2=CC=CC=C21)C3=CC=C(C=C3)NC(=S)N
InChI
InChI=1S/C16H17N3S/c17-16(20)18-14-5-7-15(8-6-14)19-10-9-12-3-1-2-4-13(12)11-19/h1-8H,9-11H2,(H3,17,18,20)
InChIKey
WOLIEOCUONISCT-UHFFFAOYSA-N
Compound name
[4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

283.11432 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12160 161.6
[M+Na]+ 306.10354 167.5
[M-H]- 282.10704 166.6
[M+NH4]+ 301.14814 176.6
[M+K]+ 322.07748 161.1
[M+H-H2O]+ 266.11158 153.5
[M+HCOO]- 328.11252 176.6
[M+CH3COO]- 342.12817 171.7
[M+Na-2H]- 304.08899 165.3
[M]+ 283.11377 157.4
[M]- 283.11487 157.4
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