CID 71587384

Arctic acid c

Structural Information

Molecular Formula
C13H10O3S2
SMILES
CC#CC1=CC=C(S1)C2=CC=C(S2)C(C(=O)O)O
InChI
InChI=1S/C13H10O3S2/c1-2-3-8-4-5-9(17-8)10-6-7-11(18-10)12(14)13(15)16/h4-7,12,14H,1H3,(H,15,16)
InChIKey
YUIKESNQNJLOMW-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[5-(5-prop-1-ynylthiophen-2-yl)thiophen-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.00714 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01442 177.6
[M+Na]+ 300.99636 189.9
[M-H]- 276.99986 181.9
[M+NH4]+ 296.04096 195.0
[M+K]+ 316.97030 183.8
[M+H-H2O]+ 261.00440 167.0
[M+HCOO]- 323.00534 185.4
[M+CH3COO]- 337.02099 196.6
[M+Na-2H]- 298.98181 172.1
[M]+ 278.00659 176.2
[M]- 278.00769 176.2
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

No patent data available for this compound.