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 171.4
[M+Na]+ 298.06207 180.2
[M-H]- 274.06557 171.3
[M+NH4]+ 293.10667 185.7
[M+K]+ 314.03601 174.8
[M+H-H2O]+ 258.07011 158.4
[M+HCOO]- 320.07105 181.9
[M+CH3COO]- 334.08670 205.3
[M+Na-2H]- 296.04752 170.3
[M]+ 275.07230 166.5
[M]- 275.07340 166.5
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.