CID 67366437

1324010-56-1

Structural Information

Molecular Formula
C8H8O4S
SMILES
COC(=O)C1=CSC(=C1)CC(=O)O
InChI
InChI=1S/C8H8O4S/c1-12-8(11)5-2-6(13-4-5)3-7(9)10/h2,4H,3H2,1H3,(H,9,10)
InChIKey
BMMLBQRNPHKSEY-UHFFFAOYSA-N
Compound name
2-(4-methoxycarbonylthiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

200.01433 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.021606 141.4
[M+Na]+ 223.003548 149.6
[M-H]- 199.007054 144.4
[M+NH4]+ 218.048153 162.2
[M+K]+ 238.977488 148.1
[M+H-H2O]+ 183.011590 136.5
[M+HCOO]- 245.012531 159.4
[M+CH3COO]- 259.028181 178.1
[M+Na-2H]- 220.988996 141.3
[M]+ 200.01378142 145.5
[M]- 200.01487858 145.5
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