CID 20443

Di(2-thienyl)acetic acid

Structural Information

Molecular Formula
C10H8O2S2
SMILES
C1=CSC(=C1)C(C2=CC=CS2)C(=O)O
InChI
InChI=1S/C10H8O2S2/c11-10(12)9(7-3-1-5-13-7)8-4-2-6-14-8/h1-6,9H,(H,11,12)
InChIKey
XOFMKTIZCDSXFR-UHFFFAOYSA-N
Compound name
2,2-dithiophen-2-ylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

189
Patents

223.99657 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.00385 149.6
[M+Na]+ 246.98579 159.3
[M-H]- 222.98929 156.3
[M+NH4]+ 242.03039 171.4
[M+K]+ 262.95973 155.6
[M+H-H2O]+ 206.99383 145.0
[M+HCOO]- 268.99477 164.8
[M+CH3COO]- 283.01042 163.0
[M+Na-2H]- 244.97124 147.8
[M]+ 223.99602 153.3
[M]- 223.99712 153.3
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