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

14
Patents

218.9757 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.98298 143.1
[M+Na]+ 241.96492 152.4
[M-H]- 217.96842 146.5
[M+NH4]+ 237.00952 163.9
[M+K]+ 257.93886 148.6
[M+H-H2O]+ 201.97296 139.2
[M+HCOO]- 263.97390 157.6
[M+CH3COO]- 277.98955 183.0
[M+Na-2H]- 239.95037 142.8
[M]+ 218.97515 146.8
[M]- 218.97625 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