CID 3011941

Chembl366131

Structural Information

Molecular Formula
C15H14N2O4
SMILES
C1CC(C2=CC=CC=C2C1)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C15H14N2O4/c18-15(13-8-9-14(21-13)17(19)20)16-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,8-9,12H,3,5,7H2,(H,16,18)
InChIKey
ZWTGFUBKLAQFCQ-UHFFFAOYSA-N
Compound name
5-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

286.09537 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10265 161.9
[M+Na]+ 309.08459 166.2
[M-H]- 285.08809 169.7
[M+NH4]+ 304.12919 177.1
[M+K]+ 325.05853 160.2
[M+H-H2O]+ 269.09263 159.1
[M+HCOO]- 331.09357 184.2
[M+CH3COO]- 345.10922 195.3
[M+Na-2H]- 307.07004 168.3
[M]+ 286.09482 158.9
[M]- 286.09592 158.9
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