CID 6704

1-nitroanthraquinone

Structural Information

Molecular Formula
C14H7NO4
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H7NO4/c16-13-8-4-1-2-5-9(8)14(17)12-10(13)6-3-7-11(12)15(18)19/h1-7H
InChIKey
YCANAXVBJKNANM-UHFFFAOYSA-N
Compound name
1-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3831
Patents

253.0375 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.04478 149.4
[M+Na]+ 276.02672 158.4
[M-H]- 252.03022 155.4
[M+NH4]+ 271.07132 167.6
[M+K]+ 292.00066 150.6
[M+H-H2O]+ 236.03476 147.1
[M+HCOO]- 298.03570 172.1
[M+CH3COO]- 312.05135 190.4
[M+Na-2H]- 274.01217 158.8
[M]+ 253.03695 149.0
[M]- 253.03805 149.0
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