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

6
Patents

200.01433 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.02161 142.9
[M+Na]+ 223.00355 149.3
[M-H]- 199.00705 144.0
[M+NH4]+ 218.04815 162.4
[M+K]+ 238.97749 147.4
[M+H-H2O]+ 183.01159 137.9
[M+HCOO]- 245.01253 158.3
[M+CH3COO]- 259.02818 176.0
[M+Na-2H]- 220.98900 141.7
[M]+ 200.01378 144.1
[M]- 200.01488 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