CID 156373326

907565-13-3

Structural Information

Molecular Formula
C7H11NO6S
SMILES
C(C(C(=O)O)NCC(=O)O)SCC(=O)O
InChI
InChI=1S/C7H11NO6S/c9-5(10)1-8-4(7(13)14)2-15-3-6(11)12/h4,8H,1-3H2,(H,9,10)(H,11,12)(H,13,14)
InChIKey
RELSCHWLFFGWGD-UHFFFAOYSA-N
Compound name
2-(carboxymethylamino)-3-(carboxymethylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

237.0307 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03798 149.5
[M+Na]+ 260.01992 152.7
[M-H]- 236.02342 144.9
[M+NH4]+ 255.06452 164.0
[M+K]+ 275.99386 151.4
[M+H-H2O]+ 220.02796 143.6
[M+HCOO]- 282.02890 161.5
[M+CH3COO]- 296.04455 184.9
[M+Na-2H]- 258.00537 147.4
[M]+ 237.03015 150.4
[M]- 237.03125 150.4
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

patents stripe