CID 3002182

6-chloro-4-cyclopropyl-4-ethyl-1h-3,1-benzoxazine-2-thione

Structural Information

Molecular Formula
C13H14ClNOS
SMILES
CCC1(C2=C(C=CC(=C2)Cl)NC(=S)O1)C3CC3
InChI
InChI=1S/C13H14ClNOS/c1-2-13(8-3-4-8)10-7-9(14)5-6-11(10)15-12(17)16-13/h5-8H,2-4H2,1H3,(H,15,17)
InChIKey
QNHLCGLEQBGSSZ-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-ethyl-1H-3,1-benzoxazine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.04846 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.05574 152.2
[M+Na]+ 290.03768 162.8
[M-H]- 266.04118 158.2
[M+NH4]+ 285.08228 165.4
[M+K]+ 306.01162 158.1
[M+H-H2O]+ 250.04572 146.6
[M+HCOO]- 312.04666 160.0
[M+CH3COO]- 326.06231 163.6
[M+Na-2H]- 288.02313 156.2
[M]+ 267.04791 156.1
[M]- 267.04901 156.1
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.