CID 10905526

S-benzyl n-[2-(4-dimethylaminophenyl)-1,3-benzoxazol-5-yl]carbamothioate

Structural Information

Molecular Formula
C23H21N3O2S
SMILES
CN(C)C1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)SCC4=CC=CC=C4
InChI
InChI=1S/C23H21N3O2S/c1-26(2)19-11-8-17(9-12-19)22-25-20-14-18(10-13-21(20)28-22)24-23(27)29-15-16-6-4-3-5-7-16/h3-14H,15H2,1-2H3,(H,24,27)
InChIKey
DIEXCSRDJRMDEU-UHFFFAOYSA-N
Compound name
S-benzyl N-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.13544 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.14272 197.3
[M+Na]+ 426.12466 205.2
[M-H]- 402.12816 209.2
[M+NH4]+ 421.16926 208.8
[M+K]+ 442.09860 200.8
[M+H-H2O]+ 386.13270 187.7
[M+HCOO]- 448.13364 216.9
[M+CH3COO]- 462.14929 207.8
[M+Na-2H]- 424.11011 199.9
[M]+ 403.13489 203.6
[M]- 403.13599 203.6
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.