CID 3002181

6-chloro-4,4-dicyclopropyl-1h-3,1-benzoxazine-2-thione

Structural Information

Molecular Formula
C14H14ClNOS
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=S)O2)C4CC4
InChI
InChI=1S/C14H14ClNOS/c15-10-5-6-12-11(7-10)14(8-1-2-8,9-3-4-9)17-13(18)16-12/h5-9H,1-4H2,(H,16,18)
InChIKey
NQZMHNAJXDAPJY-UHFFFAOYSA-N
Compound name
6-chloro-4,4-dicyclopropyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.04846 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.05574 159.9
[M+Na]+ 302.03768 167.9
[M-H]- 278.04118 167.4
[M+NH4]+ 297.08228 165.9
[M+K]+ 318.01162 165.8
[M+H-H2O]+ 262.04572 154.3
[M+HCOO]- 324.04666 166.0
[M+CH3COO]- 338.06231 168.5
[M+Na-2H]- 300.02313 161.6
[M]+ 279.04791 163.8
[M]- 279.04901 163.8
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.