PubChemLite - 1504626-07-6 (C54H84Br2F2N2S3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)CC1=C(SC(=C1)C2=C(C(=C(C3=NSN=C23)C4=CC(=C(S4)Br)CC(CCCCCCCC)CCCCCCCCCC)F)F)Br

InChI

InChI=1S/C54H84Br2F2N2S3/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)37-43-39-45(61-53(43)55)47-49(57)50(58)48(52-51(47)59-63-60-52)46-40-44(54(56)62-46)38-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-42H,5-38H2,1-4H3

InChIKey

JQZMVPSWTHIPKG-UHFFFAOYSA-N

Compound name

4,7-bis[5-bromo-4-(2-octyldodecyl)thiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole

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]+	1053.4205	275.6
[M+Na]+	1075.4024	280.9
[M-H]-	1051.4059	281.1
[M+NH4]+	1070.4470	277.4
[M+K]+	1091.3764	260.6
[M+H-H2O]+	1035.4105	281.3
[M+HCOO]-	1097.4114	272.0
[M+CH3COO]-	1111.4271	302.6
[M+Na-2H]-	1073.3879	263.7
[M]+	1052.4127	319.7
[M]-	1052.4137	319.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1053.4205

275.6

[M+Na]+

1075.4024

280.9

[M-H]-

1051.4059

281.1

[M+NH4]+

1070.4470

277.4

[M+K]+

1091.3764

260.6

[M+H-H2O]+

1035.4105

281.3

[M+HCOO]-

1097.4114

272.0

[M+CH3COO]-

1111.4271

302.6

[M+Na-2H]-

1073.3879

263.7

[M]+

1052.4127

319.7

[M]-

1052.4137

319.7

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

1504626-07-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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