CID 3002185

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

Structural Information

Molecular Formula
C18H18ClNOS
SMILES
CCCCC1(C2=C(C=CC(=C2)Cl)NC(=S)O1)C3=CC=CC=C3
InChI
InChI=1S/C18H18ClNOS/c1-2-3-11-18(13-7-5-4-6-8-13)15-12-14(19)9-10-16(15)20-17(22)21-18/h4-10,12H,2-3,11H2,1H3,(H,20,22)
InChIKey
JMGXUDPZCFKROS-UHFFFAOYSA-N
Compound name
4-butyl-6-chloro-4-phenyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.07977 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.08705 173.3
[M+Na]+ 354.06899 182.2
[M-H]- 330.07249 178.4
[M+NH4]+ 349.11359 188.5
[M+K]+ 370.04293 175.3
[M+H-H2O]+ 314.07703 166.3
[M+HCOO]- 376.07797 180.6
[M+CH3COO]- 390.09362 183.6
[M+Na-2H]- 352.05444 176.7
[M]+ 331.07922 175.5
[M]- 331.08032 175.5
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.