CID 121186

1735-12-2

Structural Information

Molecular Formula
C11H10O2S
SMILES
CC1=CC2=C(C=C1)SC=C2CC(=O)O
InChI
InChI=1S/C11H10O2S/c1-7-2-3-10-9(4-7)8(6-14-10)5-11(12)13/h2-4,6H,5H2,1H3,(H,12,13)
InChIKey
KYZMXUFJGWTSOX-UHFFFAOYSA-N
Compound name
2-(5-methyl-1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

206.04015 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.04743 141.8
[M+Na]+ 229.02937 152.5
[M-H]- 205.03287 146.3
[M+NH4]+ 224.07397 164.2
[M+K]+ 245.00331 148.6
[M+H-H2O]+ 189.03741 137.3
[M+HCOO]- 251.03835 160.8
[M+CH3COO]- 265.05400 182.0
[M+Na-2H]- 227.01482 144.7
[M]+ 206.03960 146.5
[M]- 206.04070 146.5
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