CID 31426

2-methyl-1-nitroanthraquinone

Structural Information

Molecular Formula
C15H9NO4
SMILES
CC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)[N+](=O)[O-]
InChI
InChI=1S/C15H9NO4/c1-8-6-7-11-12(13(8)16(19)20)15(18)10-5-3-2-4-9(10)14(11)17/h2-7H,1H3
InChIKey
FYXKXZFTZBYYNP-UHFFFAOYSA-N
Compound name
2-methyl-1-nitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

5
References

82
Patents

267.05316 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.06044 154.1
[M+Na]+ 290.04238 163.5
[M-H]- 266.04588 160.3
[M+NH4]+ 285.08698 172.1
[M+K]+ 306.01632 155.6
[M+H-H2O]+ 250.05042 151.8
[M+HCOO]- 312.05136 176.4
[M+CH3COO]- 326.06701 194.6
[M+Na-2H]- 288.02783 162.3
[M]+ 267.05261 154.4
[M]- 267.05371 154.4
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