CID 3002186

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

Structural Information

Molecular Formula
C17H16ClNOS
SMILES
CCCC1(C2=C(C=CC(=C2)Cl)NC(=S)O1)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClNOS/c1-2-10-17(12-6-4-3-5-7-12)14-11-13(18)8-9-15(14)19-16(21)20-17/h3-9,11H,2,10H2,1H3,(H,19,21)
InChIKey
CEBVEMPNPOLKNT-UHFFFAOYSA-N
Compound name
6-chloro-4-phenyl-4-propyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.06412 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07140 168.9
[M+Na]+ 340.05334 178.3
[M-H]- 316.05684 174.3
[M+NH4]+ 335.09794 184.7
[M+K]+ 356.02728 171.7
[M+H-H2O]+ 300.06138 162.2
[M+HCOO]- 362.06232 176.6
[M+CH3COO]- 376.07797 179.7
[M+Na-2H]- 338.03879 172.9
[M]+ 317.06357 170.8
[M]- 317.06467 170.8
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.