CID 392174

Nsc692227

Structural Information

Molecular Formula
C9H14N2O4S2
SMILES
C#CCNC(CSSCC(C(=O)O)N)C(=O)O
InChI
InChI=1S/C9H14N2O4S2/c1-2-3-11-7(9(14)15)5-17-16-4-6(10)8(12)13/h1,6-7,11H,3-5,10H2,(H,12,13)(H,14,15)
InChIKey
NZBAHLNNCRBXEZ-UHFFFAOYSA-N
Compound name
2-amino-3-[[2-carboxy-2-(prop-2-ynylamino)ethyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

278.0395 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.04678 167.2
[M+Na]+ 301.02872 171.2
[M-H]- 277.03222 163.3
[M+NH4]+ 296.07332 178.9
[M+K]+ 317.00266 168.8
[M+H-H2O]+ 261.03676 154.9
[M+HCOO]- 323.03770 169.4
[M+CH3COO]- 337.05335 203.6
[M+Na-2H]- 299.01417 162.3
[M]+ 278.03895 161.7
[M]- 278.04005 161.7
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