CID 53251240

S-(1-hydroxyhexan-3-yl)-l-cysteine

Structural Information

Molecular Formula
C9H19NO3S
SMILES
CCCC(CCO)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C9H19NO3S/c1-2-3-7(4-5-11)14-6-8(10)9(12)13/h7-8,11H,2-6,10H2,1H3,(H,12,13)/t7?,8-/m0/s1
InChIKey
GTJBXOQYHBJVCS-MQWKRIRWSA-N
Compound name
(2R)-2-amino-3-(1-hydroxyhexan-3-ylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

221.10857 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.115846 152.6
[M+Na]+ 244.097788 155.9
[M-H]- 220.101294 148.8
[M+NH4]+ 239.142393 169.0
[M+K]+ 260.071728 153.6
[M+H-H2O]+ 204.105830 146.8
[M+HCOO]- 266.106771 164.9
[M+CH3COO]- 280.122421 186.8
[M+Na-2H]- 242.083236 149.5
[M]+ 221.10802142 153.0
[M]- 221.10911858 153.0
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