CID 10058401

Ac zwitterion

Structural Information

Molecular Formula
C6H12N2O3S
SMILES
C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N
InChI
InChI=1S/C6H12N2O3S/c1-3(7)5(9)8-4(2-12)6(10)11/h3-4,12H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
InChIKey
JQDFGZKKXBEANU-IMJSIDKUSA-N
Compound name
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2162
Patents

192.05687 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.06415 142.3
[M+Na]+ 215.04609 146.4
[M-H]- 191.04959 140.4
[M+NH4]+ 210.09069 160.0
[M+K]+ 231.02003 145.6
[M+H-H2O]+ 175.05413 136.3
[M+HCOO]- 237.05507 157.1
[M+CH3COO]- 251.07072 184.8
[M+Na-2H]- 213.03154 140.3
[M]+ 192.05632 141.1
[M]- 192.05742 141.1
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