CID 43239030

873009-45-1

Structural Information

Molecular Formula
C7H6ClNO3S
SMILES
C1=C(SC(=C1)Cl)C(=O)NCC(=O)O
InChI
InChI=1S/C7H6ClNO3S/c8-5-2-1-4(13-5)7(12)9-3-6(10)11/h1-2H,3H2,(H,9,12)(H,10,11)
InChIKey
HACZPPBLNKXGCR-UHFFFAOYSA-N
Compound name
2-[(5-chlorothiophene-2-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

218.9757 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.98298 143.7
[M+Na]+ 241.96492 152.1
[M-H]- 217.96842 146.8
[M+NH4]+ 237.00952 164.2
[M+K]+ 257.93886 148.3
[M+H-H2O]+ 201.97296 139.5
[M+HCOO]- 263.97390 158.2
[M+CH3COO]- 277.98955 181.8
[M+Na-2H]- 239.95037 144.0
[M]+ 218.97515 147.0
[M]- 218.97625 147.0
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

patents stripe