CID 5127263

338777-32-5

Structural Information

Molecular Formula
C7H6ClNO3S
SMILES
CC(=O)NC1=C(C=C(S1)Cl)C(=O)O
InChI
InChI=1S/C7H6ClNO3S/c1-3(10)9-6-4(7(11)12)2-5(8)13-6/h2H,1H3,(H,9,10)(H,11,12)
InChIKey
AMCUJOWTGMNALJ-UHFFFAOYSA-N
Compound name
2-acetamido-5-chlorothiophene-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

218.9757 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.982976 143.1
[M+Na]+ 241.964918 152.4
[M-H]- 217.968424 146.5
[M+NH4]+ 237.009523 163.9
[M+K]+ 257.938858 148.6
[M+H-H2O]+ 201.972960 139.2
[M+HCOO]- 263.973901 157.6
[M+CH3COO]- 277.989551 183.0
[M+Na-2H]- 239.950366 142.8
[M]+ 218.97515142 146.8
[M]- 218.97624858 146.8
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

patents stripe