CID 694661

216985-67-0

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 154.8
[M+Na]+ 291.98055 164.9
[M-H]- 267.98405 159.2
[M+NH4]+ 287.02515 174.8
[M+K]+ 307.95449 159.7
[M+H-H2O]+ 251.98859 150.8
[M+HCOO]- 313.98953 169.5
[M+CH3COO]- 328.00518 192.2
[M+Na-2H]- 289.96600 157.0
[M]+ 268.99078 160.8
[M]- 268.99188 160.8
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.