CID 182071

Arctic acid

Structural Information

Molecular Formula
C12H8O2S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(=O)O
InChI
InChI=1S/C12H8O2S2/c1-2-3-8-4-5-9(15-8)10-6-7-11(16-10)12(13)14/h4-7H,1H3,(H,13,14)
InChIKey
SJVJMFXCINSXFF-UHFFFAOYSA-N
Compound name
5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

177
Patents

247.99657 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00385 168.9
[M+Na]+ 270.98579 182.9
[M-H]- 246.98929 174.7
[M+NH4]+ 266.03039 188.3
[M+K]+ 286.95973 176.6
[M+H-H2O]+ 230.99383 158.3
[M+HCOO]- 292.99477 179.2
[M+CH3COO]- 307.01042 180.3
[M+Na-2H]- 268.97124 164.8
[M]+ 247.99602 168.2
[M]- 247.99712 168.2
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