CID 3938245

Chrysamminic acid

Structural Information

Molecular Formula
C14H4N4O12
SMILES
C1=C(C2=C(C(=C1[N+](=O)[O-])O)C(=O)C3=C(C2=O)C(=CC(=C3O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H4N4O12/c19-11-5(17(27)28)1-3(15(23)24)7-9(11)14(22)10-8(13(7)21)4(16(25)26)2-6(12(10)20)18(29)30/h1-2,19-20H
InChIKey
YYOOOMNEONKALI-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-2,4,5,7-tetranitroanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

103
Patents

419.98257 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.98985 201.1
[M+Na]+ 442.97179 205.7
[M-H]- 418.97529 208.6
[M+NH4]+ 438.01639 208.1
[M+K]+ 458.94573 201.3
[M+H-H2O]+ 402.97983 176.6
[M+HCOO]- 464.98077 220.8
[M+CH3COO]- 478.99642 204.0
[M+Na-2H]- 440.95724 196.3
[M]+ 419.98202 186.6
[M]- 419.98312 186.6
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