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 209.3
[M+Na]+ 473.14718 217.3
[M-H]- 449.15068 218.7
[M+NH4]+ 468.19178 218.0
[M+K]+ 489.12112 210.5
[M+H-H2O]+ 433.15522 198.3
[M+HCOO]- 495.15616 227.2
[M+CH3COO]- 509.17181 217.4
[M+Na-2H]- 471.13263 211.4
[M]+ 450.15741 209.2
[M]- 450.15851 209.2
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