CID 469959

Carbamodithioic acid, 1,2-ethanediylbis[[1-(hydroxymethyl)propyl]-, methyl methyl ester, d-

Structural Information

Molecular Formula
C14H28N2O2S4
SMILES
CCC(CO)N(CCN(C(CC)CO)C(=S)SC)C(=S)SC
InChI
InChI=1S/C14H28N2O2S4/c1-5-11(9-17)15(13(19)21-3)7-8-16(14(20)22-4)12(6-2)10-18/h11-12,17-18H,5-10H2,1-4H3
InChIKey
ILKUINQGIKJLBY-UHFFFAOYSA-N
Compound name
methyl N-(1-hydroxybutan-2-yl)-N-[2-[1-hydroxybutan-2-yl(methylsulfanylcarbothioyl)amino]ethyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.10336 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.11064 185.5
[M+Na]+ 407.09258 184.1
[M-H]- 383.09608 180.6
[M+NH4]+ 402.13718 194.9
[M+K]+ 423.06652 176.1
[M+H-H2O]+ 367.10062 176.8
[M+HCOO]- 429.10156 178.0
[M+CH3COO]- 443.11721 222.8
[M+Na-2H]- 405.07803 179.6
[M]+ 384.10281 184.4
[M]- 384.10391 184.4
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

No patent data available for this compound.