CID 72741

Toluidine blue base

Structural Information

Molecular Formula
C28H22N2O4
SMILES
CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)O)NC5=CC=C(C=C5)C
InChI
InChI=1S/C28H22N2O4/c1-15-3-7-17(8-4-15)29-19-11-13-21(31)25-23(19)27(33)26-22(32)14-12-20(24(26)28(25)34)30-18-9-5-16(2)6-10-18/h3-14,29-32H,1-2H3
InChIKey
USXUIUWGIGFKRR-UHFFFAOYSA-N
Compound name
1,5-dihydroxy-4,8-bis(4-methylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

450.15796 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.16524 212.2
[M+Na]+ 473.14718 228.8
[M+NH4]+ 468.19178 219.5
[M+K]+ 489.12112 219.3
[M-H]- 449.15068 220.5
[M+Na-2H]- 471.13263 220.0
[M]+ 450.15741 217.1
[M]- 450.15851 217.1
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