CID 15555115

39867-96-4

Structural Information

Molecular Formula
C10H7ClN2O3
SMILES
C1=CC(=CC=C1C2=NC(=CO2)CCl)[N+](=O)[O-]
InChI
InChI=1S/C10H7ClN2O3/c11-5-8-6-16-10(12-8)7-1-3-9(4-2-7)13(14)15/h1-4,6H,5H2
InChIKey
JDNZYRXCPGOUJI-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-2-(4-nitrophenyl)-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.01453 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.021806 149.3
[M+Na]+ 261.003748 158.2
[M-H]- 237.007254 155.7
[M+NH4]+ 256.048353 165.9
[M+K]+ 276.977688 151.4
[M+H-H2O]+ 221.011790 147.2
[M+HCOO]- 283.012731 170.0
[M+CH3COO]- 297.028381 182.2
[M+Na-2H]- 258.989196 156.9
[M]+ 238.01398142 151.7
[M]- 238.01507858 151.7
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