CID 54297583

S-isopropyl-l-homocysteine

Structural Information

Molecular Formula
C7H15NO2S
SMILES
CC(C)SCC[C@@H](C(=O)O)N
InChI
InChI=1S/C7H15NO2S/c1-5(2)11-4-3-6(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1
InChIKey
SBWCYBXCDWRCTJ-LURJTMIESA-N
Compound name
(2S)-2-amino-4-propan-2-ylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

177.08235 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.08963 140.6
[M+Na]+ 200.07157 145.4
[M-H]- 176.07507 138.8
[M+NH4]+ 195.11617 159.7
[M+K]+ 216.04551 144.0
[M+H-H2O]+ 160.07961 135.2
[M+HCOO]- 222.08055 154.8
[M+CH3COO]- 236.09620 181.2
[M+Na-2H]- 198.05702 138.9
[M]+ 177.08180 140.7
[M]- 177.08290 140.7
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