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]+ 207.07979 146.5
[M+Na]+ 229.06173 151.0
[M-H]- 205.06523 145.9
[M+NH4]+ 224.10633 164.7
[M+K]+ 245.03567 150.4
[M+H-H2O]+ 189.06977 140.1
[M+HCOO]- 251.07071 163.6
[M+CH3COO]- 265.08636 187.9
[M+Na-2H]- 227.04718 145.7
[M]+ 206.07196 148.0
[M]- 206.07306 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.