CID 71311091

Methyl 2-(dodecylthiocarbonothioylthio)-2-methylpropanoate

Structural Information

Molecular Formula
C18H34O2S3
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OC
InChI
InChI=1S/C18H34O2S3/c1-5-6-7-8-9-10-11-12-13-14-15-22-17(21)23-18(2,3)16(19)20-4/h5-15H2,1-4H3
InChIKey
NHWLEOYMZVCNBC-UHFFFAOYSA-N
Compound name
methyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

378.1721 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17938 190.7
[M+Na]+ 401.16132 192.2
[M-H]- 377.16482 187.7
[M+NH4]+ 396.20592 202.9
[M+K]+ 417.13526 185.1
[M+H-H2O]+ 361.16936 183.2
[M+HCOO]- 423.17030 190.5
[M+CH3COO]- 437.18595 217.6
[M+Na-2H]- 399.14677 184.7
[M]+ 378.17155 197.1
[M]- 378.17265 197.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe