CID 694661

[(3-chloro-benzo[b]thiophene-2-carbonyl)-amino]-acetic acid

Structural Information

Molecular Formula
C11H8ClNO3S
SMILES
C1=CC=C2C(=C1)C(=C(S2)C(=O)NCC(=O)O)Cl
InChI
InChI=1S/C11H8ClNO3S/c12-9-6-3-1-2-4-7(6)17-10(9)11(16)13-5-8(14)15/h1-4H,5H2,(H,13,16)(H,14,15)
InChIKey
LLLITEMJLQKDAX-UHFFFAOYSA-N
Compound name
2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

268.99133 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.99861 155.1
[M+Na]+ 291.98055 166.5
[M+NH4]+ 287.02515 163.2
[M+K]+ 307.95449 160.6
[M-H]- 267.98405 156.4
[M+Na-2H]- 289.96600 159.5
[M]+ 268.99078 157.6
[M]- 268.99188 157.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.