CID 3003554

Chembl146110

Structural Information

Molecular Formula
C20H17N3S2
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=S)NC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C20H17N3S2/c1-13(15-10-6-8-14-7-2-3-9-16(14)15)21-19(24)23-20-22-17-11-4-5-12-18(17)25-20/h2-13H,1H3,(H2,21,22,23,24)/t13-/m1/s1
InChIKey
JUVYDTIZKRZTLP-CYBMUJFWSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

363.0864 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09368 178.1
[M+Na]+ 386.07562 187.0
[M-H]- 362.07912 185.1
[M+NH4]+ 381.12022 193.7
[M+K]+ 402.04956 179.1
[M+H-H2O]+ 346.08366 171.4
[M+HCOO]- 408.08460 191.1
[M+CH3COO]- 422.10025 188.4
[M+Na-2H]- 384.06107 182.5
[M]+ 363.08585 181.1
[M]- 363.08695 181.1
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

No patent data available for this compound.