PubChemLite - 1,3-cyclopentadiene, 1,2,4-tris(2-octyldodecyl)- (C65H126)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCC(CCCCCCCC)CC1=CC(=C(C1)CC(CCCCCCCC)CCCCCCCCCC)CC(CCCCCCCC)CCCCCCCCCC

InChI

InChI=1S/C65H126/c1-7-13-19-25-31-34-40-44-50-60(49-43-37-28-22-16-10-4)55-63-58-64(56-61(51-45-38-29-23-17-11-5)53-47-41-35-32-26-20-14-8-2)65(59-63)57-62(52-46-39-30-24-18-12-6)54-48-42-36-33-27-21-15-9-3/h58,60-62H,7-57,59H2,1-6H3

InChIKey

QCDVNXCKWMPSNA-UHFFFAOYSA-N

Compound name

1,2,4-tris(2-octyldodecyl)cyclopenta-1,3-diene

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]+	907.99324	333.3
[M+Na]+	929.97518	338.9
[M-H]-	905.97868	306.3
[M+NH4]+	925.01978	334.2
[M+K]+	945.94912	350.1
[M+H-H2O]+	889.98322	332.3
[M+HCOO]-	951.98416	329.2
[M+CH3COO]-	965.99981	331.9
[M+Na-2H]-	927.96063	308.5
[M]+	906.98541	334.6
[M]-	906.98651	334.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

907.99324

333.3

[M+Na]+

929.97518

338.9

[M-H]-

905.97868

306.3

[M+NH4]+

925.01978

334.2

[M+K]+

945.94912

350.1

[M+H-H2O]+

889.98322

332.3

[M+HCOO]-

951.98416

329.2

[M+CH3COO]-

965.99981

331.9

[M+Na-2H]-

927.96063

308.5

[M]+

906.98541

334.6

[M]-

906.98651

334.6

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

1,3-cyclopentadiene, 1,2,4-tris(2-octyldodecyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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