CID 58433755

819076-91-0

Structural Information

Molecular Formula
C9H6ClNO3
SMILES
COC(=O)C1=CC2=C(C=C1)N=C(O2)Cl
InChI
InChI=1S/C9H6ClNO3/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3
InChIKey
ZZMHBFGSQVJSER-UHFFFAOYSA-N
Compound name
methyl 2-chloro-1,3-benzoxazole-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

211.00362 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.01090 138.2
[M+Na]+ 233.99284 150.6
[M-H]- 209.99634 143.2
[M+NH4]+ 229.03744 158.5
[M+K]+ 249.96678 148.4
[M+H-H2O]+ 194.00088 133.0
[M+HCOO]- 256.00182 157.8
[M+CH3COO]- 270.01747 182.6
[M+Na-2H]- 231.97829 145.7
[M]+ 211.00307 145.9
[M]- 211.00417 145.9
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