CID 540569

13130-43-3

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CC(=O)NC1=C(C2=C(S1)CCCC2)C(=O)O
InChI
InChI=1S/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15)
InChIKey
YQJPHNLITLRBAJ-UHFFFAOYSA-N
Compound name
2-acetamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

239.06161 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 151.6
[M+Na]+ 262.05083 157.9
[M-H]- 238.05433 154.6
[M+NH4]+ 257.09543 171.6
[M+K]+ 278.02477 155.0
[M+H-H2O]+ 222.05887 146.7
[M+HCOO]- 284.05981 166.4
[M+CH3COO]- 298.07546 189.4
[M+Na-2H]- 260.03628 151.5
[M]+ 239.06106 151.2
[M]- 239.06216 151.2
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.