CID 3002184

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

Structural Information

Molecular Formula
C16H20ClNOS
SMILES
CCCC1(C2=C(C=CC(=C2)Cl)NC(=S)O1)C3CCCC3
InChI
InChI=1S/C16H20ClNOS/c1-2-9-16(11-5-3-4-6-11)13-10-12(17)7-8-14(13)18-15(20)19-16/h7-8,10-11H,2-6,9H2,1H3,(H,18,20)
InChIKey
PKDFJMCAYPBRCB-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopentyl-4-propyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0954 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10268 170.3
[M+Na]+ 332.08462 178.2
[M-H]- 308.08812 175.3
[M+NH4]+ 327.12922 188.4
[M+K]+ 348.05856 172.3
[M+H-H2O]+ 292.09266 165.0
[M+HCOO]- 354.09360 176.3
[M+CH3COO]- 368.10925 180.7
[M+Na-2H]- 330.07007 170.0
[M]+ 309.09485 170.0
[M]- 309.09595 170.0
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.