CID 15562921

2-(5-chloro-1,2-benzoxazol-3-yl)acetic acid

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
C1=CC2=C(C=C1Cl)C(=NO2)CC(=O)O
InChI
InChI=1S/C9H6ClNO3/c10-5-1-2-8-6(3-5)7(11-14-8)4-9(12)13/h1-3H,4H2,(H,12,13)
InChIKey
SOEYFTOJPIHAOD-UHFFFAOYSA-N
Compound name
2-(5-chloro-1,2-benzoxazol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

211.00362 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 138.4
[M+Na]+ 233.99284 150.3
[M-H]- 209.99634 142.0
[M+NH4]+ 229.03744 158.0
[M+K]+ 249.96678 147.2
[M+H-H2O]+ 194.00088 133.5
[M+HCOO]- 256.00182 156.5
[M+CH3COO]- 270.01747 180.7
[M+Na-2H]- 231.97829 145.5
[M]+ 211.00307 144.3
[M]- 211.00417 144.3
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