CID 3061702

Ddtcp

Structural Information

Molecular Formula
C10H18N2O3S2
SMILES
CCN(CC)C(=S)SC(C)C(=O)NCC(=O)O
InChI
InChI=1S/C10H18N2O3S2/c1-4-12(5-2)10(16)17-7(3)9(15)11-6-8(13)14/h7H,4-6H2,1-3H3,(H,11,15)(H,13,14)
InChIKey
CSKUJBRPIRNLKC-UHFFFAOYSA-N
Compound name
2-[2-(diethylcarbamothioylsulfanyl)propanoylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

278.0759 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.08318 163.8
[M+Na]+ 301.06512 166.0
[M-H]- 277.06862 162.5
[M+NH4]+ 296.10972 178.8
[M+K]+ 317.03906 163.6
[M+H-H2O]+ 261.07316 156.6
[M+HCOO]- 323.07410 172.2
[M+CH3COO]- 337.08975 202.9
[M+Na-2H]- 299.05057 159.3
[M]+ 278.07535 166.1
[M]- 278.07645 166.1
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