CID 96017

6638-64-8

Structural Information

Molecular Formula
C13H7NO4
SMILES
C1=CC=C2C(=C1)C3=C(C=C(C=C3)[N+](=O)[O-])OC2=O
InChI
InChI=1S/C13H7NO4/c15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)18-13/h1-7H
InChIKey
KWGYGQPIDANWAX-UHFFFAOYSA-N
Compound name
3-nitrobenzo[c]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

241.0375 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.04478 145.1
[M+Na]+ 264.02672 155.6
[M-H]- 240.03022 152.4
[M+NH4]+ 259.07132 162.7
[M+K]+ 280.00066 149.1
[M+H-H2O]+ 224.03476 142.6
[M+HCOO]- 286.03570 169.9
[M+CH3COO]- 300.05135 186.9
[M+Na-2H]- 262.01217 158.2
[M]+ 241.03695 148.1
[M]- 241.03805 148.1
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