CID 82415531

2-(thian-3-yl)acetic acid

Structural Information

Molecular Formula
C7H12O2S
SMILES
C1CC(CSC1)CC(=O)O
InChI
InChI=1S/C7H12O2S/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)
InChIKey
AQLJZLIQLBJTBE-UHFFFAOYSA-N
Compound name
2-(thian-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

160.0558 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.06308 133.1
[M+Na]+ 183.04502 137.8
[M-H]- 159.04852 134.6
[M+NH4]+ 178.08962 153.3
[M+K]+ 199.01896 136.2
[M+H-H2O]+ 143.05306 128.0
[M+HCOO]- 205.05400 146.8
[M+CH3COO]- 219.06965 171.6
[M+Na-2H]- 181.03047 134.5
[M]+ 160.05525 129.9
[M]- 160.05635 129.9
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

patents stripe