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]+ 177.06923 138.3
[M+Na]+ 199.05117 143.7
[M-H]- 175.05467 138.0
[M+NH4]+ 194.09577 157.9
[M+K]+ 215.02511 142.3
[M+H-H2O]+ 159.05921 132.3
[M+HCOO]- 221.06015 156.5
[M+CH3COO]- 235.07580 182.6
[M+Na-2H]- 197.03662 139.0
[M]+ 176.06140 138.8
[M]- 176.06250 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.