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

13
Patents

200.01433 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 141.4
[M+Na]+ 223.00355 149.6
[M-H]- 199.00705 144.4
[M+NH4]+ 218.04815 162.2
[M+K]+ 238.97749 148.1
[M+H-H2O]+ 183.01159 136.5
[M+HCOO]- 245.01253 159.4
[M+CH3COO]- 259.02818 178.1
[M+Na-2H]- 220.98900 141.3
[M]+ 200.01378 145.5
[M]- 200.01488 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