CID 29016559

5,5-dimethyl-4h,5h-naphtho[1,2-b]thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C15H14O2S
SMILES
CC1(CC2=C(C3=CC=CC=C31)SC(=C2)C(=O)O)C
InChI
InChI=1S/C15H14O2S/c1-15(2)8-9-7-12(14(16)17)18-13(9)10-5-3-4-6-11(10)15/h3-7H,8H2,1-2H3,(H,16,17)
InChIKey
PTOBLWZWMMBLGH-UHFFFAOYSA-N
Compound name
5,5-dimethyl-4H-benzo[g][1]benzothiole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

258.07144 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07872 156.4
[M+Na]+ 281.06066 166.5
[M-H]- 257.06416 161.2
[M+NH4]+ 276.10526 179.6
[M+K]+ 297.03460 161.7
[M+H-H2O]+ 241.06870 152.2
[M+HCOO]- 303.06964 171.1
[M+CH3COO]- 317.08529 169.2
[M+Na-2H]- 279.04611 159.5
[M]+ 258.07089 159.4
[M]- 258.07199 159.4
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