CID 3011942

Chembl186421

Structural Information

Molecular Formula
C14H12N2O4
SMILES
C1CC2=CC=CC=C2C1NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H12N2O4/c17-14(12-7-8-13(20-12)16(18)19)15-11-6-5-9-3-1-2-4-10(9)11/h1-4,7-8,11H,5-6H2,(H,15,17)
InChIKey
HVBFPNZOPKBYEE-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1H-inden-1-yl)-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

272.0797 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.086976 159.2
[M+Na]+ 295.068918 164.6
[M-H]- 271.072424 167.8
[M+NH4]+ 290.113523 176.9
[M+K]+ 311.042858 159.0
[M+H-H2O]+ 255.076960 157.5
[M+HCOO]- 317.077901 184.0
[M+CH3COO]- 331.093551 192.1
[M+Na-2H]- 293.054366 164.8
[M]+ 272.07915142 157.9
[M]- 272.08024858 157.9
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