CID 117659

2,5-dimercaptoterephthalic acid

Structural Information

Molecular Formula
C8H6O4S2
SMILES
C1=C(C(=CC(=C1S)C(=O)O)S)C(=O)O
InChI
InChI=1S/C8H6O4S2/c9-7(10)3-1-5(13)4(8(11)12)2-6(3)14/h1-2,13-14H,(H,9,10)(H,11,12)
InChIKey
YYGZWQNDFRCZIF-UHFFFAOYSA-N
Compound name
2,5-bis(sulfanyl)terephthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

116
Patents

229.97075 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.97803 142.3
[M+Na]+ 252.95997 150.7
[M-H]- 228.96347 143.6
[M+NH4]+ 248.00457 159.5
[M+K]+ 268.93391 146.3
[M+H-H2O]+ 212.96801 137.2
[M+HCOO]- 274.96895 151.9
[M+CH3COO]- 288.98460 183.7
[M+Na-2H]- 250.94542 141.1
[M]+ 229.97020 145.1
[M]- 229.97130 145.1
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