CID 3002188

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

Structural Information

Molecular Formula
C12H14ClNOS
SMILES
CCC1(C2=C(C=CC(=C2)Cl)NC(=S)O1)CC
InChI
InChI=1S/C12H14ClNOS/c1-3-12(4-2)9-7-8(13)5-6-10(9)14-11(16)15-12/h5-7H,3-4H2,1-2H3,(H,14,16)
InChIKey
SYMUFIZSCFGNGV-UHFFFAOYSA-N
Compound name
6-chloro-4,4-diethyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.04846 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05574 151.1
[M+Na]+ 278.03768 161.0
[M-H]- 254.04118 153.7
[M+NH4]+ 273.08228 169.9
[M+K]+ 294.01162 155.9
[M+H-H2O]+ 238.04572 146.5
[M+HCOO]- 300.04666 158.8
[M+CH3COO]- 314.06231 163.0
[M+Na-2H]- 276.02313 155.3
[M]+ 255.04791 153.6
[M]- 255.04901 153.6
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.