CID 511614

3-(5-dodecyl-6-thioxo-1,3,5-thiadiazinan-3-yl)propanoic acid

Structural Information

Molecular Formula
C18H34N2O2S2
SMILES
CCCCCCCCCCCCN1CN(CSC1=S)CCC(=O)O
InChI
InChI=1S/C18H34N2O2S2/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-19(14-12-17(21)22)16-24-18(20)23/h2-16H2,1H3,(H,21,22)
InChIKey
VRMMTIJCCCQFLN-UHFFFAOYSA-N
Compound name
3-(5-dodecyl-6-sulfanylidene-1,3,5-thiadiazinan-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

374.20618 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21346 187.4
[M+Na]+ 397.19540 189.2
[M-H]- 373.19890 184.0
[M+NH4]+ 392.24000 196.9
[M+K]+ 413.16934 182.5
[M+H-H2O]+ 357.20344 179.3
[M+HCOO]- 419.20438 189.6
[M+CH3COO]- 433.22003 215.4
[M+Na-2H]- 395.18085 181.0
[M]+ 374.20563 189.9
[M]- 374.20673 189.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.