PubChemLite - 2433725-51-8 (C42H54Br2N2S5)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CCCC)CC1=C(SC(=C1)C2=CC3=C(S2)C4=C(C=C(S4)C5=CC(=C(S5)Br)CC(CCCC)CCCCCC)C6=NSN=C36)Br

InChI

InChI=1S/C42H54Br2N2S5/c1-5-9-13-15-19-27(17-11-7-3)21-29-23-33(49-41(29)43)35-25-31-37-38(46-51-45-37)32-26-36(48-40(32)39(31)47-35)34-24-30(42(44)50-34)22-28(18-12-8-4)20-16-14-10-6-2/h23-28H,5-22H2,1-4H3

InChIKey

LRYLVBFSNDXVDD-UHFFFAOYSA-N

Compound name

9,14-bis[5-bromo-4-(2-butyloctyl)thiophen-2-yl]-4,10,13-trithia-3,5-diazatetracyclo[10.3.0.02,6.07,11]pentadeca-1(12),2,5,7(11),8,14-hexaene

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]+	905.13301	218.2
[M+Na]+	927.11495	233.5
[M-H]-	903.11845	229.8
[M+NH4]+	922.15955	230.1
[M+K]+	943.08889	219.9
[M+H-H2O]+	887.12299	233.2
[M+HCOO]-	949.12393	217.7
[M+CH3COO]-	963.13958	227.2
[M+Na-2H]-	925.10040	218.1
[M]+	904.12518	257.4
[M]-	904.12628	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.13301

218.2

[M+Na]+

927.11495

233.5

[M-H]-

903.11845

229.8

[M+NH4]+

922.15955

230.1

[M+K]+

943.08889

219.9

[M+H-H2O]+

887.12299

233.2

[M+HCOO]-

949.12393

217.7

[M+CH3COO]-

963.13958

227.2

[M+Na-2H]-

925.10040

218.1

[M]+

904.12518

257.4

[M]-

904.12628

257.4

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

2433725-51-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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