PubChemLite - 124474-44-8 (C24H27F3N3O5S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC(C(=O)OCC)SSCC1=[N+](C=CC(=C1C)OC)C2=NC3=C(N2)C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C24H27F3N3O5S2/c1-5-34-21(31)12-20(22(32)35-6-2)37-36-13-18-14(3)19(33-4)9-10-30(18)23-28-16-8-7-15(24(25,26)27)11-17(16)29-23/h7-11,20H,5-6,12-13H2,1-4H3,(H,28,29)/q+1

InChIKey

IKJCEGIFZCEIQO-UHFFFAOYSA-N

Compound name

diethyl 2-[[4-methoxy-3-methyl-1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyridin-1-ium-2-yl]methyldisulfanyl]butanedioate

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]+	559.14168	223.5
[M+Na]+	581.12362	229.8
[M-H]-	557.12712	222.2
[M+NH4]+	576.16822	226.9
[M+K]+	597.09756	217.9
[M+H-H2O]+	541.13166	215.6
[M+HCOO]-	603.13260	224.3
[M+CH3COO]-	617.14825	237.1
[M+Na-2H]-	579.10907	221.9
[M]+	558.13385	229.9
[M]-	558.13495	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.14168

223.5

[M+Na]+

581.12362

229.8

[M-H]-

557.12712

222.2

[M+NH4]+

576.16822

226.9

[M+K]+

597.09756

217.9

[M+H-H2O]+

541.13166

215.6

[M+HCOO]-

603.13260

224.3

[M+CH3COO]-

617.14825

237.1

[M+Na-2H]-

579.10907

221.9

[M]+

558.13385

229.9

[M]-

558.13495

229.9

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

124474-44-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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