CID 3691174

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

Structural Information

Molecular Formula
C14H12O3S
SMILES
COC1=CC2=C(C=C1)C3=C(CC2)C=C(S3)C(=O)O
InChI
InChI=1S/C14H12O3S/c1-17-10-4-5-11-8(6-10)2-3-9-7-12(14(15)16)18-13(9)11/h4-7H,2-3H2,1H3,(H,15,16)
InChIKey
QMMBYYCLUIZAIF-UHFFFAOYSA-N
Compound name
7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

260.05072 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05800 155.1
[M+Na]+ 283.03994 164.3
[M-H]- 259.04344 159.7
[M+NH4]+ 278.08454 176.0
[M+K]+ 299.01388 160.3
[M+H-H2O]+ 243.04798 150.4
[M+HCOO]- 305.04892 170.3
[M+CH3COO]- 319.06457 167.7
[M+Na-2H]- 281.02539 157.5
[M]+ 260.05017 158.8
[M]- 260.05127 158.8
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