CID 61042

Solvent blue 104

Structural Information

Molecular Formula
C32H30N2O2
SMILES
CC1=CC(=C(C(=C1)C)NC2=C3C(=C(C=C2)NC4=C(C=C(C=C4C)C)C)C(=O)C5=CC=CC=C5C3=O)C
InChI
InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3
InChIKey
DMDRBXCDTZRMHZ-UHFFFAOYSA-N
Compound name
1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1802
Patents

474.23074 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.23802 223.8
[M+Na]+ 497.21996 233.1
[M-H]- 473.22346 235.7
[M+NH4]+ 492.26456 233.6
[M+K]+ 513.19390 225.4
[M+H-H2O]+ 457.22800 211.8
[M+HCOO]- 519.22894 242.7
[M+CH3COO]- 533.24459 232.3
[M+Na-2H]- 495.20541 222.4
[M]+ 474.23019 226.2
[M]- 474.23129 226.2
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