CID 49757523

Methyl 5-bromo-2-(chloromethyl)-1,3-benzoxazole-7-carboxylate

Structural Information

Molecular Formula
C10H7BrClNO3
SMILES
COC(=O)C1=C2C(=CC(=C1)Br)N=C(O2)CCl
InChI
InChI=1S/C10H7BrClNO3/c1-15-10(14)6-2-5(11)3-7-9(6)16-8(4-12)13-7/h2-3H,4H2,1H3
InChIKey
DXKPKZOXRHNVRR-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-(chloromethyl)-1,3-benzoxazole-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.92978 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.937056 153.7
[M+Na]+ 325.918998 169.5
[M-H]- 301.922504 161.3
[M+NH4]+ 320.963603 174.3
[M+K]+ 341.892938 158.5
[M+H-H2O]+ 285.927040 154.5
[M+HCOO]- 347.927981 170.7
[M+CH3COO]- 361.943631 196.3
[M+Na-2H]- 323.904446 160.9
[M]+ 302.92923142 180.1
[M]- 302.93032858 180.1
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.