CID 3006806

(4-chloro-3-methyl-phenyl)-(5-nitro-2-furyl)methanone

Structural Information

Molecular Formula
C12H8ClNO4
SMILES
CC1=C(C=CC(=C1)C(=O)C2=CC=C(O2)[N+](=O)[O-])Cl
InChI
InChI=1S/C12H8ClNO4/c1-7-6-8(2-3-9(7)13)12(15)10-4-5-11(18-10)14(16)17/h2-6H,1H3
InChIKey
ISOYELJTWWYIOR-UHFFFAOYSA-N
Compound name
(4-chloro-3-methylphenyl)-(5-nitrofuran-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

265.0142 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.02148 156.9
[M+Na]+ 288.00342 165.8
[M-H]- 264.00692 164.9
[M+NH4]+ 283.04802 173.9
[M+K]+ 303.97736 159.0
[M+H-H2O]+ 248.01146 156.0
[M+HCOO]- 310.01240 177.7
[M+CH3COO]- 324.02805 188.6
[M+Na-2H]- 285.98887 161.7
[M]+ 265.01365 160.2
[M]- 265.01475 160.2
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

No patent data available for this compound.