CID 169591

34317-60-7

Structural Information

Molecular Formula
C7H11NO6S
SMILES
C(C(C(=O)O)SCC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C7H11NO6S/c8-3(6(11)12)2-15-4(7(13)14)1-5(9)10/h3-4H,1-2,8H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey
XPKKFTKCRVIDAG-UHFFFAOYSA-N
Compound name
2-(2-amino-2-carboxyethyl)sulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

99
Patents

237.0307 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03798 150.0
[M+Na]+ 260.01992 153.0
[M-H]- 236.02342 144.9
[M+NH4]+ 255.06452 164.2
[M+K]+ 275.99386 151.9
[M+H-H2O]+ 220.02796 144.2
[M+HCOO]- 282.02890 160.4
[M+CH3COO]- 296.04455 185.5
[M+Na-2H]- 258.00537 145.7
[M]+ 237.03015 149.3
[M]- 237.03125 149.3
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