CID 86289098

Cys(ian)

Structural Information

Molecular Formula
C13H13N3O2S
SMILES
C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C13H13N3O2S/c14-5-12(19-7-10(15)13(17)18)9-6-16-11-4-2-1-3-8(9)11/h1-4,6,10,12,16H,7,15H2,(H,17,18)/t10-,12?/m0/s1
InChIKey
XNBDZHNCVGUXMR-NUHJPDEHSA-N
Compound name
(2R)-2-amino-3-[cyano(1H-indol-3-yl)methyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

275.07285 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08013 158.7
[M+Na]+ 298.06207 167.1
[M+NH4]+ 293.10667 161.8
[M+K]+ 314.03601 159.9
[M-H]- 274.06557 151.5
[M+Na-2H]- 296.04752 159.3
[M]+ 275.07230 157.1
[M]- 275.07340 157.1
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

No patent data available for this compound.