PubChemLite - Einecs 273-857-3 (C37H58O3S2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCSCCC(=O)OC1=C(C=C(C(=C1)C)SC2=CC(=C(C=C2C)O)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C37H58O3S2/c1-10-11-12-13-14-15-16-17-18-19-21-41-22-20-35(39)40-32-24-28(3)34(26-30(32)37(7,8)9)42-33-25-29(36(4,5)6)31(38)23-27(33)2/h23-26,38H,10-22H2,1-9H3

InChIKey

JGLKESSHJGLOFL-UHFFFAOYSA-N

Compound name

[2-tert-butyl-4-(5-tert-butyl-4-hydroxy-2-methylphenyl)sulfanyl-5-methylphenyl] 3-dodecylsulfanylpropanoate

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]+	615.39003	253.0
[M+Na]+	637.37197	253.6
[M-H]-	613.37547	255.0
[M+NH4]+	632.41657	256.2
[M+K]+	653.34591	245.2
[M+H-H2O]+	597.38001	243.3
[M+HCOO]-	659.38095	254.3
[M+CH3COO]-	673.39660	265.2
[M+Na-2H]-	635.35742	244.1
[M]+	614.38220	264.7
[M]-	614.38330	264.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.39003

253.0

[M+Na]+

637.37197

253.6

[M-H]-

613.37547

255.0

[M+NH4]+

632.41657

256.2

[M+K]+

653.34591

245.2

[M+H-H2O]+

597.38001

243.3

[M+HCOO]-

659.38095

254.3

[M+CH3COO]-

673.39660

265.2

[M+Na-2H]-

635.35742

244.1

[M]+

614.38220

264.7

[M]-

614.38330

264.7

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

Einecs 273-857-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe