CID 3002187

6-chloro-4-ethyl-4-phenyl-1h-3,1-benzoxazine-2-thione

Structural Information

Molecular Formula
C16H14ClNOS
SMILES
CCC1(C2=C(C=CC(=C2)Cl)NC(=S)O1)C3=CC=CC=C3
InChI
InChI=1S/C16H14ClNOS/c1-2-16(11-6-4-3-5-7-11)13-10-12(17)8-9-14(13)18-15(20)19-16/h3-10H,2H2,1H3,(H,18,20)
InChIKey
OESKVWUGMOHTOK-UHFFFAOYSA-N
Compound name
6-chloro-4-ethyl-4-phenyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.04846 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.05574 164.5
[M+Na]+ 326.03768 174.4
[M-H]- 302.04118 170.1
[M+NH4]+ 321.08228 180.9
[M+K]+ 342.01162 168.0
[M+H-H2O]+ 286.04572 158.1
[M+HCOO]- 348.04666 172.6
[M+CH3COO]- 362.06231 175.7
[M+Na-2H]- 324.02313 169.0
[M]+ 303.04791 166.2
[M]- 303.04901 166.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.