PubChemLite - 1589503-95-6 (C24H23F2N3O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N(CC1=C(C=CC=C1F)F)C2=C(C(=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CN(C)C)C(=O)O

InChI

InChI=1S/C24H23F2N3O6S/c1-4-35-24(32)28(13-16-18(25)6-5-7-19(16)26)22-20(23(30)31)17(12-27(2)3)21(36-22)14-8-10-15(11-9-14)29(33)34/h5-11H,4,12-13H2,1-3H3,(H,30,31)

InChIKey

WIZSPFRNLVKEOT-UHFFFAOYSA-N

Compound name

2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-[(dimethylamino)methyl]-5-(4-nitrophenyl)thiophene-3-carboxylic acid

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]+	520.13484	220.0
[M+Na]+	542.11678	222.7
[M-H]-	518.12028	228.2
[M+NH4]+	537.16138	226.5
[M+K]+	558.09072	215.9
[M+H-H2O]+	502.12482	212.9
[M+HCOO]-	564.12576	236.6
[M+CH3COO]-	578.14141	245.1
[M+Na-2H]-	540.10223	216.1
[M]+	519.12701	223.0
[M]-	519.12811	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.13484

220.0

[M+Na]+

542.11678

222.7

[M-H]-

518.12028

228.2

[M+NH4]+

537.16138

226.5

[M+K]+

558.09072

215.9

[M+H-H2O]+

502.12482

212.9

[M+HCOO]-

564.12576

236.6

[M+CH3COO]-

578.14141

245.1

[M+Na-2H]-

540.10223

216.1

[M]+

519.12701

223.0

[M]-

519.12811

223.0

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

1589503-95-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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