CID 3034003

1240-37-5

Structural Information

Molecular Formula
C21H16N2S
SMILES
C1=CC=C2C(=C1)C=CC=C2NC(=S)NC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H16N2S/c24-21(22-19-13-5-9-15-7-1-3-11-17(15)19)23-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H,(H2,22,23,24)
InChIKey
VFCZSWPNOOGGAJ-UHFFFAOYSA-N
Compound name
1,3-dinaphthalen-1-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

52
Patents

328.10342 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11070 171.3
[M+Na]+ 351.09264 179.4
[M-H]- 327.09614 179.5
[M+NH4]+ 346.13724 187.0
[M+K]+ 367.06658 171.5
[M+H-H2O]+ 311.10068 163.0
[M+HCOO]- 373.10162 190.4
[M+CH3COO]- 387.11727 182.3
[M+Na-2H]- 349.07809 179.6
[M]+ 328.10287 172.1
[M]- 328.10397 172.1
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

patents stripe