CID 72941967

Otenaproxesul

Structural Information

Molecular Formula
C21H19NO3S
SMILES
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)OC3=CC=C(C=C3)C(=S)N
InChI
InChI=1S/C21H19NO3S/c1-13(21(23)25-18-8-5-14(6-9-18)20(22)26)15-3-4-17-12-19(24-2)10-7-16(17)11-15/h3-13H,1-2H3,(H2,22,26)/t13-/m0/s1
InChIKey
YCNMAPLPQYQJFC-ZDUSSCGKSA-N
Compound name
(4-carbamothioylphenyl) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

29
References

409
Patents

365.10855 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.11583 185.8
[M+Na]+ 388.09777 191.7
[M-H]- 364.10127 192.4
[M+NH4]+ 383.14237 198.7
[M+K]+ 404.07171 186.9
[M+H-H2O]+ 348.10581 177.4
[M+HCOO]- 410.10675 200.6
[M+CH3COO]- 424.12240 218.6
[M+Na-2H]- 386.08322 185.3
[M]+ 365.10800 188.7
[M]- 365.10910 188.7
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