CID 110027

Disperse blue 127

Structural Information

Molecular Formula
C21H16N2O5
SMILES
C1=CC(=CC=C1CO)C2=CC(=C3C(=C2N)C(=O)C4=C(C=CC(=C4C3=O)N)O)O
InChI
InChI=1S/C21H16N2O5/c22-12-5-6-13(25)16-15(12)20(27)17-14(26)7-11(19(23)18(17)21(16)28)10-3-1-9(8-24)2-4-10/h1-7,24-26H,8,22-23H2
InChIKey
VBPUGATXVPUONO-UHFFFAOYSA-N
Compound name
1,5-diamino-4,8-dihydroxy-2-[4-(hydroxymethyl)phenyl]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

376.10593 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11321 187.6
[M+Na]+ 399.09515 197.3
[M-H]- 375.09865 192.7
[M+NH4]+ 394.13975 199.1
[M+K]+ 415.06909 191.5
[M+H-H2O]+ 359.10319 179.5
[M+HCOO]- 421.10413 204.4
[M+CH3COO]- 435.11978 223.4
[M+Na-2H]- 397.08060 188.8
[M]+ 376.10538 186.1
[M]- 376.10648 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe