CID 14890

C.i. acid black 48

Structural Information

Molecular Formula
C28H17N3O4
SMILES
C1=CC=C2C(=C1)C(=C3C(=CC=C(C3=C2O)N=C4C=CC(=N)C5=C4C(=O)C6=CC=CC=C6C5=O)N)O
InChI
InChI=1S/C28H17N3O4/c29-17-9-11-19(23-21(17)25(32)13-5-1-3-7-15(13)27(23)34)31-20-12-10-18(30)22-24(20)28(35)16-8-4-2-6-14(16)26(22)33/h1-12,29,33,35H,30H2
InChIKey
CXNVLAFSMZBOKZ-UHFFFAOYSA-N
Compound name
1-(4-amino-9,10-dihydroxyanthracen-1-yl)imino-4-iminoanthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

123
Patents

459.12192 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.12920 208.1
[M+Na]+ 482.11114 220.5
[M-H]- 458.11464 218.3
[M+NH4]+ 477.15574 218.7
[M+K]+ 498.08508 213.2
[M+H-H2O]+ 442.11918 196.5
[M+HCOO]- 504.12012 229.5
[M+CH3COO]- 518.13577 217.6
[M+Na-2H]- 480.09659 215.8
[M]+ 459.12137 211.2
[M]- 459.12247 211.2
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