CID 152314

20619-80-1

Structural Information

Molecular Formula
C9H16N2O5S
SMILES
CC(=O)NC(CSCC[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C9H16N2O5S/c1-5(12)11-7(9(15)16)4-17-3-2-6(10)8(13)14/h6-7H,2-4,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t6-,7?/m0/s1
InChIKey
QWACVTVBTRSCRL-PKPIPKONSA-N
Compound name
(2S)-4-(2-acetamido-2-carboxyethyl)sulfanyl-2-aminobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

18
Patents

264.078 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.085276 159.8
[M+Na]+ 287.067218 161.7
[M-H]- 263.070724 155.8
[M+NH4]+ 282.111823 173.4
[M+K]+ 303.041158 160.5
[M+H-H2O]+ 247.075260 153.1
[M+HCOO]- 309.076201 171.7
[M+CH3COO]- 323.091851 196.1
[M+Na-2H]- 285.052666 155.3
[M]+ 264.07745142 159.3
[M]- 264.07854858 159.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe