PubChemLite - Rhodanile blue (C48H48N5O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)N=C3C4=CC=CC=C4C(=NC(=O)C5=CC=CC=C5C6=C7C=CC(=CC7=[O+]C8=C6C=CC(=C8)N(CC)CC)N(CC)CC)C=C3O2

InChI

InChI=1S/C48H48N5O3/c1-7-51(8-2)31-21-24-38-42(27-31)55-43-28-32(52(9-3)10-4)22-25-39(43)46(38)35-18-14-16-20-37(35)48(54)50-41-30-45-47(36-19-15-13-17-34(36)41)49-40-26-23-33(29-44(40)56-45)53(11-5)12-6/h13-30H,7-12H2,1-6H3/q+1

InChIKey

CVWMZXWOOSBLHF-UHFFFAOYSA-N

Compound name

2-[3,6-bis(diethylamino)xanthen-10-ium-9-yl]-N-[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	743.38301	295.1
[M+Na]+	765.36495	296.6
[M-H]-	741.36845	309.6
[M+NH4]+	760.40955	290.9
[M+K]+	781.33889	289.3
[M+H-H2O]+	725.37299	276.6
[M+HCOO]-	787.37393	308.2
[M+CH3COO]-	801.38958	295.9
[M+Na-2H]-	763.35040	298.0
[M]+	742.37518	302.8
[M]-	742.37628	302.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.38301

295.1

[M+Na]+

765.36495

296.6

[M-H]-

741.36845

309.6

[M+NH4]+

760.40955

290.9

[M+K]+

781.33889

289.3

[M+H-H2O]+

725.37299

276.6

[M+HCOO]-

787.37393

308.2

[M+CH3COO]-

801.38958

295.9

[M+Na-2H]-

763.35040

298.0

[M]+

742.37518

302.8

[M]-

742.37628

302.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Rhodanile blue

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe