CID 268926

2-(thiophen-3-ylmethyl)propanedioic acid

Structural Information

Molecular Formula
C8H8O4S
SMILES
C1=CSC=C1CC(C(=O)O)C(=O)O
InChI
InChI=1S/C8H8O4S/c9-7(10)6(8(11)12)3-5-1-2-13-4-5/h1-2,4,6H,3H2,(H,9,10)(H,11,12)
InChIKey
LQVUCMGPQDQSTL-UHFFFAOYSA-N
Compound name
2-(thiophen-3-ylmethyl)propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

200.01433 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.021606 142.9
[M+Na]+ 223.003548 149.3
[M-H]- 199.007054 144.0
[M+NH4]+ 218.048153 162.4
[M+K]+ 238.977488 147.4
[M+H-H2O]+ 183.011590 137.9
[M+HCOO]- 245.012531 158.3
[M+CH3COO]- 259.028181 176.0
[M+Na-2H]- 220.988996 141.7
[M]+ 200.01378142 144.1
[M]- 200.01487858 144.1
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