PubChemLite - 62796-29-6 (C27H30ClN2O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)Cl)S(=O)(=O)O

InChI

InChI=1S/C27H29ClN2O6S2/c1-5-29(6-2)18-9-12-21-24(15-18)36-25-16-19(30(7-3)8-4)10-13-22(25)27(21)23-14-11-20(37(28,31)32)17-26(23)38(33,34)35/h9-17H,5-8H2,1-4H3/p+1

InChIKey

YERWMQJEYUIJBO-UHFFFAOYSA-O

Compound name

[9-(4-chlorosulfonyl-2-sulfophenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

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]+	578.13063	230.7
[M+Na]+	600.11257	236.1
[M-H]-	576.11607	239.7
[M+NH4]+	595.15717	235.8
[M+K]+	616.08651	226.9
[M+H-H2O]+	560.12061	225.1
[M+HCOO]-	622.12155	234.0
[M+CH3COO]-	636.13720	249.7
[M+Na-2H]-	598.09802	238.9
[M]+	577.12280	240.7
[M]-	577.12390	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.13063

230.7

[M+Na]+

600.11257

236.1

[M-H]-

576.11607

239.7

[M+NH4]+

595.15717

235.8

[M+K]+

616.08651

226.9

[M+H-H2O]+

560.12061

225.1

[M+HCOO]-

622.12155

234.0

[M+CH3COO]-

636.13720

249.7

[M+Na-2H]-

598.09802

238.9

[M]+

577.12280

240.7

[M]-

577.12390

240.7

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

62796-29-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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