CID 112684

6-chloro-2-(2-chloropropyl)-2,3-dihydro-3-hydroxy-4h-1,3-benzoxazin-4-one

Structural Information

Molecular Formula
C11H11Cl2NO3
SMILES
CC(CC1N(C(=O)C2=C(O1)C=CC(=C2)Cl)O)Cl
InChI
InChI=1S/C11H11Cl2NO3/c1-6(12)4-10-14(16)11(15)8-5-7(13)2-3-9(8)17-10/h2-3,5-6,10,16H,4H2,1H3
InChIKey
PURUODHGBYOTFL-UHFFFAOYSA-N
Compound name
6-chloro-2-(2-chloropropyl)-3-hydroxy-2H-1,3-benzoxazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

275.0116 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.01888 154.1
[M+Na]+ 298.00082 164.2
[M-H]- 274.00432 156.2
[M+NH4]+ 293.04542 169.9
[M+K]+ 313.97476 160.1
[M+H-H2O]+ 258.00886 149.4
[M+HCOO]- 320.00980 161.4
[M+CH3COO]- 334.02545 194.9
[M+Na-2H]- 295.98627 157.7
[M]+ 275.01105 157.6
[M]- 275.01215 157.6
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

patents stripe