CID 477138

6-chloro-4-cyclopropyl-4-(3-methoxyprop-1-ynyl)-1h-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C15H14ClNO3
SMILES
COCC#CC1(C2=C(C=CC(=C2)Cl)NC(=O)O1)C3CC3
InChI
InChI=1S/C15H14ClNO3/c1-19-8-2-7-15(10-3-4-10)12-9-11(16)5-6-13(12)17-14(18)20-15/h5-6,9-10H,3-4,8H2,1H3,(H,17,18)
InChIKey
MSFCQLQAPPROAG-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-(3-methoxyprop-1-ynyl)-1H-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.06622 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.07350 159.4
[M+Na]+ 314.05544 176.8
[M-H]- 290.05894 165.1
[M+NH4]+ 309.10004 171.5
[M+K]+ 330.02938 166.6
[M+H-H2O]+ 274.06348 150.1
[M+HCOO]- 336.06442 169.0
[M+CH3COO]- 350.08007 170.7
[M+Na-2H]- 312.04089 165.6
[M]+ 291.06567 160.2
[M]- 291.06677 160.2
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.