CID 477135

6-chloro-4-(3-hydroxyprop-1-ynyl)-1,4-dihydro-3,1-benzoxazin-2-one

Structural Information

Molecular Formula
C11H8ClNO3
SMILES
C1=CC2=C(C=C1Cl)C(OC(=O)N2)C#CCO
InChI
InChI=1S/C11H8ClNO3/c12-7-3-4-9-8(6-7)10(2-1-5-14)16-11(15)13-9/h3-4,6,10,14H,5H2,(H,13,15)
InChIKey
JCSXMHWCXDYAHC-UHFFFAOYSA-N
Compound name
6-chloro-4-(3-hydroxyprop-1-ynyl)-1,4-dihydro-3,1-benzoxazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.01927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.026546 147.5
[M+Na]+ 260.008488 159.4
[M-H]- 236.011994 147.1
[M+NH4]+ 255.053093 161.7
[M+K]+ 275.982428 152.5
[M+H-H2O]+ 220.016530 136.3
[M+HCOO]- 282.017471 154.9
[M+CH3COO]- 296.033121 190.8
[M+Na-2H]- 257.993936 152.3
[M]+ 237.01872142 142.1
[M]- 237.01981858 142.1
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.