PubChemLite - 1245748-56-4 (C34H19F6NO4S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC=C(C=C6)C(F)(F)F)S(=O)(=O)NS3(=O)=O)C7=CC=C(C=C7)C(F)(F)F

InChI

InChI=1S/C34H19F6NO4S2/c35-33(36,37)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(20-11-15-24(16-12-20)34(38,39)40)32(30)47(44,45)41-46(42,43)31(27)29/h1-18,41H

InChIKey

FQLCMGCITBTGMR-UHFFFAOYSA-N

Compound name

10,16-bis[4-(trifluoromethyl)phenyl]-12lambda6,14lambda6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 12,12,14,14-tetraoxide

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]+	684.07328	256.8
[M+Na]+	706.05522	268.5
[M-H]-	682.05872	259.9
[M+NH4]+	701.09982	261.8
[M+K]+	722.02916	263.7
[M+H-H2O]+	666.06326	242.8
[M+HCOO]-	728.06420	254.3
[M+CH3COO]-	742.07985	259.7
[M+Na-2H]-	704.04067	262.3
[M]+	683.06545	254.9
[M]-	683.06655	254.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

684.07328

256.8

[M+Na]+

706.05522

268.5

[M-H]-

682.05872

259.9

[M+NH4]+

701.09982

261.8

[M+K]+

722.02916

263.7

[M+H-H2O]+

666.06326

242.8

[M+HCOO]-

728.06420

254.3

[M+CH3COO]-

742.07985

259.7

[M+Na-2H]-

704.04067

262.3

[M]+

683.06545

254.9

[M]-

683.06655

254.9

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

1245748-56-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe