CID 28388326

2-(4,5,6,7-tetrahydro-1-benzothiophen-2-ylformamido)acetic acid

Structural Information

Molecular Formula
C11H13NO3S
SMILES
C1CCC2=C(C1)C=C(S2)C(=O)NCC(=O)O
InChI
InChI=1S/C11H13NO3S/c13-10(14)6-12-11(15)9-5-7-3-1-2-4-8(7)16-9/h5H,1-4,6H2,(H,12,15)(H,13,14)
InChIKey
ZUCWOWQTTVMESP-UHFFFAOYSA-N
Compound name
2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonylamino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06161 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.068886 151.9
[M+Na]+ 262.050828 157.3
[M-H]- 238.054334 154.5
[M+NH4]+ 257.095433 171.5
[M+K]+ 278.024768 154.4
[M+H-H2O]+ 222.058870 146.7
[M+HCOO]- 284.059811 166.7
[M+CH3COO]- 298.075461 188.2
[M+Na-2H]- 260.036276 152.4
[M]+ 239.06106142 151.1
[M]- 239.06215858 151.1
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.