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

0
Patents

238.01453 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.02181 149.3
[M+Na]+ 261.00375 158.2
[M-H]- 237.00725 155.7
[M+NH4]+ 256.04835 165.9
[M+K]+ 276.97769 151.4
[M+H-H2O]+ 221.01179 147.2
[M+HCOO]- 283.01273 170.0
[M+CH3COO]- 297.02838 182.2
[M+Na-2H]- 258.98920 156.9
[M]+ 238.01398 151.7
[M]- 238.01508 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