CID 165942276

2703779-05-7

Structural Information

Molecular Formula
C7H12O2S
SMILES
CC1C(CCCS1)C(=O)O
InChI
InChI=1S/C7H12O2S/c1-5-6(7(8)9)3-2-4-10-5/h5-6H,2-4H2,1H3,(H,8,9)
InChIKey
UBYKRQXZTLJFIO-UHFFFAOYSA-N
Compound name
2-methylthiane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

160.0558 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.06308 132.4
[M+Na]+ 183.04502 138.0
[M-H]- 159.04852 134.3
[M+NH4]+ 178.08962 152.9
[M+K]+ 199.01896 136.3
[M+H-H2O]+ 143.05306 127.5
[M+HCOO]- 205.05400 146.0
[M+CH3COO]- 219.06965 172.7
[M+Na-2H]- 181.03047 133.2
[M]+ 160.05525 129.6
[M]- 160.05635 129.6
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.