CID 165667568

2-[(1r,3s)-3-(methylsulfanyl)cyclobutyl]aceticacid,trans

Structural Information

Molecular Formula
C7H12O2S
SMILES
CSC1CC(C1)CC(=O)O
InChI
InChI=1S/C7H12O2S/c1-10-6-2-5(3-6)4-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
RRSDEAPMFWBOHX-UHFFFAOYSA-N
Compound name
2-(3-methylsulfanylcyclobutyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.0558 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.06308 129.8
[M+Na]+ 183.04502 134.4
[M-H]- 159.04852 131.8
[M+NH4]+ 178.08962 143.7
[M+K]+ 199.01896 135.9
[M+H-H2O]+ 143.05306 119.2
[M+HCOO]- 205.05400 144.1
[M+CH3COO]- 219.06965 178.0
[M+Na-2H]- 181.03047 130.3
[M]+ 160.05525 139.0
[M]- 160.05635 139.0
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.