CID 3002189

Schembl13612699

Structural Information

Molecular Formula
C17H14ClNOS
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NC(=S)O2)C4=CC=CC=C4
InChI
InChI=1S/C17H14ClNOS/c18-13-8-9-15-14(10-13)17(12-6-7-12,20-16(21)19-15)11-4-2-1-3-5-11/h1-5,8-10,12H,6-7H2,(H,19,21)
InChIKey
PXYGHRJAVYSACR-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-phenyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

315.04846 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05574 163.0
[M+Na]+ 338.03768 173.5
[M-H]- 314.04118 171.6
[M+NH4]+ 333.08228 173.9
[M+K]+ 354.01162 168.2
[M+H-H2O]+ 298.04572 156.1
[M+HCOO]- 360.04666 171.4
[M+CH3COO]- 374.06231 173.8
[M+Na-2H]- 336.02313 167.4
[M]+ 315.04791 166.0
[M]- 315.04901 166.0
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.