CID 3048553

Propionic acid, 3-(amidino)thio-, ethyl ester, hydrochloride

Structural Information

Molecular Formula
C6H12N2O2S
SMILES
CCOC(=O)CCSC(=N)N
InChI
InChI=1S/C6H12N2O2S/c1-2-10-5(9)3-4-11-6(7)8/h2-4H2,1H3,(H3,7,8)
InChIKey
LOZQOPLFGXQSEM-UHFFFAOYSA-N
Compound name
ethyl 3-carbamimidoylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.06195 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.069226 138.3
[M+Na]+ 199.051168 143.7
[M-H]- 175.054674 138.0
[M+NH4]+ 194.095773 157.9
[M+K]+ 215.025108 142.3
[M+H-H2O]+ 159.059210 132.3
[M+HCOO]- 221.060151 156.5
[M+CH3COO]- 235.075801 182.6
[M+Na-2H]- 197.036616 139.0
[M]+ 176.06140142 138.8
[M]- 176.06249858 138.8
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

No patent data available for this compound.