CID 3043972

Brn 1005608

Structural Information

Molecular Formula
C15H10ClNO3
SMILES
C1=CC(=C2C(=C1)C(=NO2)C3=CC=C(C=C3)Cl)CC(=O)O
InChI
InChI=1S/C15H10ClNO3/c16-11-6-4-9(5-7-11)14-12-3-1-2-10(8-13(18)19)15(12)20-17-14/h1-7H,8H2,(H,18,19)
InChIKey
QBMKKLPAYGGRRP-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-1,2-benzoxazol-7-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

287.0349 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04218 161.0
[M+Na]+ 310.02412 172.5
[M-H]- 286.02762 167.7
[M+NH4]+ 305.06872 177.2
[M+K]+ 325.99806 167.6
[M+H-H2O]+ 270.03216 154.3
[M+HCOO]- 332.03310 178.4
[M+CH3COO]- 346.04875 174.1
[M+Na-2H]- 308.00957 166.2
[M]+ 287.03435 167.1
[M]- 287.03545 167.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe