CID 116683

Einecs 274-812-0

Structural Information

Molecular Formula
C17H31NO4S2
SMILES
CCCCOC(=O)CC(C(=O)OCCCC)SC(=S)N(CC)CC
InChI
InChI=1S/C17H31NO4S2/c1-5-9-11-21-15(19)13-14(16(20)22-12-10-6-2)24-17(23)18(7-3)8-4/h14H,5-13H2,1-4H3
InChIKey
PWMKDAYGQYJJMT-UHFFFAOYSA-N
Compound name
dibutyl 2-(diethylcarbamothioylsulfanyl)butanedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

377.16946 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.17674 192.8
[M+Na]+ 400.15868 193.5
[M-H]- 376.16218 192.0
[M+NH4]+ 395.20328 205.2
[M+K]+ 416.13262 191.0
[M+H-H2O]+ 360.16672 184.8
[M+HCOO]- 422.16766 200.2
[M+CH3COO]- 436.18331 221.8
[M+Na-2H]- 398.14413 185.5
[M]+ 377.16891 201.8
[M]- 377.17001 201.8
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