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]+ 303.93706 153.7
[M+Na]+ 325.91900 169.5
[M-H]- 301.92250 161.3
[M+NH4]+ 320.96360 174.3
[M+K]+ 341.89294 158.5
[M+H-H2O]+ 285.92704 154.5
[M+HCOO]- 347.92798 170.7
[M+CH3COO]- 361.94363 196.3
[M+Na-2H]- 323.90445 160.9
[M]+ 302.92923 180.1
[M]- 302.93033 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.