CID 53529

Brn 5613856

Structural Information

Molecular Formula
C16H10ClNO5
SMILES
C1=CC(=CC=C1C(=O)C2=CC3=C(C=C2)N(C(=O)O3)CC(=O)O)Cl
InChI
InChI=1S/C16H10ClNO5/c17-11-4-1-9(2-5-11)15(21)10-3-6-12-13(7-10)23-16(22)18(12)8-14(19)20/h1-7H,8H2,(H,19,20)
InChIKey
AVWIEMIEXTZTPP-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.02475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03203 169.0
[M+Na]+ 354.01397 180.7
[M-H]- 330.01747 176.3
[M+NH4]+ 349.05857 183.3
[M+K]+ 369.98791 176.6
[M+H-H2O]+ 314.02201 162.4
[M+HCOO]- 376.02295 185.9
[M+CH3COO]- 390.03860 204.1
[M+Na-2H]- 351.99942 172.2
[M]+ 331.02420 176.8
[M]- 331.02530 176.8
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.