CID 695450

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

Structural Information

Molecular Formula
C13H10O2S
SMILES
C1CC2=C(C3=CC=CC=C31)SC(=C2)C(=O)O
InChI
InChI=1S/C13H10O2S/c14-13(15)11-7-9-6-5-8-3-1-2-4-10(8)12(9)16-11/h1-4,7H,5-6H2,(H,14,15)
InChIKey
IGBRCZHGFVMFCR-UHFFFAOYSA-N
Compound name
4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

12
Patents

230.04015 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04743 147.4
[M+Na]+ 253.02937 156.5
[M-H]- 229.03287 151.9
[M+NH4]+ 248.07397 169.4
[M+K]+ 269.00331 152.1
[M+H-H2O]+ 213.03741 142.9
[M+HCOO]- 275.03835 162.8
[M+CH3COO]- 289.05400 160.3
[M+Na-2H]- 251.01482 150.8
[M]+ 230.03960 148.9
[M]- 230.04070 148.9
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