CID 252555

2-(chloromethyl)-5-nitrofuran

Structural Information

Molecular Formula
C5H4ClNO3
SMILES
C1=C(OC(=C1)[N+](=O)[O-])CCl
InChI
InChI=1S/C5H4ClNO3/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3H2
InChIKey
DSOVMPOIRQWUJM-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-nitrofuran
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

160.98798 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.99526 129.2
[M+Na]+ 183.97720 138.3
[M-H]- 159.98070 133.7
[M+NH4]+ 179.02180 150.5
[M+K]+ 199.95114 133.4
[M+H-H2O]+ 143.98524 129.9
[M+HCOO]- 205.98618 151.5
[M+CH3COO]- 220.00183 167.7
[M+Na-2H]- 181.96265 137.8
[M]+ 160.98743 131.4
[M]- 160.98853 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe