CID 3043968

Brn 0541319

Structural Information

Molecular Formula
C15H10ClNO3
SMILES
C1=CC(=CC=C1C2=NOC3=C2C=C(C=C3)CC(=O)O)Cl
InChI
InChI=1S/C15H10ClNO3/c16-11-4-2-10(3-5-11)15-12-7-9(8-14(18)19)1-6-13(12)20-17-15/h1-7H,8H2,(H,18,19)
InChIKey
OCKMZSHJGQOSQU-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-1,2-benzoxazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

287.0349 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.042176 161.0
[M+Na]+ 310.024118 172.5
[M-H]- 286.027624 167.7
[M+NH4]+ 305.068723 177.2
[M+K]+ 325.998058 167.6
[M+H-H2O]+ 270.032160 154.3
[M+HCOO]- 332.033101 178.4
[M+CH3COO]- 346.048751 174.1
[M+Na-2H]- 308.009566 166.2
[M]+ 287.03435142 167.1
[M]- 287.03544858 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