CID 34830

30129-68-1

Structural Information

Molecular Formula
C11H10O3S
SMILES
COC1=CC2=C(C=C1)SC=C2CC(=O)O
InChI
InChI=1S/C11H10O3S/c1-14-8-2-3-10-9(5-8)7(6-15-10)4-11(12)13/h2-3,5-6H,4H2,1H3,(H,12,13)
InChIKey
ZVDZFCSTOMPOMO-UHFFFAOYSA-N
Compound name
2-(5-methoxy-1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

222.03506 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.042336 145.2
[M+Na]+ 245.024278 155.7
[M-H]- 221.027784 149.7
[M+NH4]+ 240.068883 166.8
[M+K]+ 260.998218 152.4
[M+H-H2O]+ 205.032320 140.5
[M+HCOO]- 267.033261 164.5
[M+CH3COO]- 281.048911 184.0
[M+Na-2H]- 243.009726 148.3
[M]+ 222.03451142 151.3
[M]- 222.03560858 151.3
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