CID 3024506

2(3h)-benzoxazolone, 6-benzoyl-5-chloro-3-(chloroacetyl)-

Structural Information

Molecular Formula
C16H9Cl2NO4
SMILES
C1=CC=C(C=C1)C(=O)C2=CC3=C(C=C2Cl)N(C(=O)O3)C(=O)CCl
InChI
InChI=1S/C16H9Cl2NO4/c17-8-14(20)19-12-7-11(18)10(6-13(12)23-16(19)22)15(21)9-4-2-1-3-5-9/h1-7H,8H2
InChIKey
PYXRVMVOLIFSLH-UHFFFAOYSA-N
Compound name
6-benzoyl-5-chloro-3-(2-chloroacetyl)-1,3-benzoxazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.99088 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.99816 172.8
[M+Na]+ 371.98010 185.6
[M-H]- 347.98360 180.5
[M+NH4]+ 367.02470 187.7
[M+K]+ 387.95404 180.3
[M+H-H2O]+ 331.98814 166.5
[M+HCOO]- 393.98908 185.8
[M+CH3COO]- 408.00473 207.8
[M+Na-2H]- 369.96555 175.4
[M]+ 348.99033 182.1
[M]- 348.99143 182.1
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.