CID 3046198

S-(n-propylcarbamoyl)cysteine

Structural Information

Molecular Formula
C7H14N2O3S
SMILES
CCCNC(=O)OC(=O)[C@H](CS)N
InChI
InChI=1S/C7H14N2O3S/c1-2-3-9-7(11)12-6(10)5(8)4-13/h5,13H,2-4,8H2,1H3,(H,9,11)/t5-/m0/s1
InChIKey
XDSZRXMNLJUBIZ-YFKPBYRVSA-N
Compound name
propylcarbamoyl (2R)-2-amino-3-sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.07251 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.079786 146.5
[M+Na]+ 229.061728 151.0
[M-H]- 205.065234 145.9
[M+NH4]+ 224.106333 164.7
[M+K]+ 245.035668 150.4
[M+H-H2O]+ 189.069770 140.1
[M+HCOO]- 251.070711 163.6
[M+CH3COO]- 265.086361 187.9
[M+Na-2H]- 227.047176 145.7
[M]+ 206.07196142 148.0
[M]- 206.07305858 148.0
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.