CID 11079632

Chembl512899

Structural Information

Molecular Formula
C23H20N2O2S
SMILES
CCC1=CC=C(C=C1)C2=NC3=C(O2)C=CC(=C3)NC(=O)SCC4=CC=CC=C4
InChI
InChI=1S/C23H20N2O2S/c1-2-16-8-10-18(11-9-16)22-25-20-14-19(12-13-21(20)27-22)24-23(26)28-15-17-6-4-3-5-7-17/h3-14H,2,15H2,1H3,(H,24,26)
InChIKey
VWSUAPNKFQTSPP-UHFFFAOYSA-N
Compound name
S-benzyl N-[2-(4-ethylphenyl)-1,3-benzoxazol-5-yl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

388.12454 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.13182 193.2
[M+Na]+ 411.11376 202.2
[M-H]- 387.11726 203.9
[M+NH4]+ 406.15836 205.2
[M+K]+ 427.08770 196.4
[M+H-H2O]+ 371.12180 184.3
[M+HCOO]- 433.12274 211.6
[M+CH3COO]- 447.13839 203.9
[M+Na-2H]- 409.09921 195.6
[M]+ 388.12399 199.0
[M]- 388.12509 199.0
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.