CID 2819767

172516-41-5

Structural Information

Molecular Formula
C12H14O3S2
SMILES
CC1(CC2=C(SC(=C2C(=O)C1)SC)C(=O)O)C
InChI
InChI=1S/C12H14O3S2/c1-12(2)4-6-8(7(13)5-12)11(16-3)17-9(6)10(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKey
XOXHNCQEJNHCDW-UHFFFAOYSA-N
Compound name
6,6-dimethyl-3-methylsulfanyl-4-oxo-5,7-dihydro-2-benzothiophene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

270.03842 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.04570 155.1
[M+Na]+ 293.02764 164.3
[M-H]- 269.03114 158.2
[M+NH4]+ 288.07224 176.8
[M+K]+ 309.00158 159.9
[M+H-H2O]+ 253.03568 152.2
[M+HCOO]- 315.03662 163.9
[M+CH3COO]- 329.05227 193.8
[M+Na-2H]- 291.01309 154.4
[M]+ 270.03787 159.0
[M]- 270.03897 159.0
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