CID 2779867

1505-52-8

Structural Information

Molecular Formula
C11H10O2S
SMILES
CC1=C(SC2=CC=CC=C12)CC(=O)O
InChI
InChI=1S/C11H10O2S/c1-7-8-4-2-3-5-9(8)14-10(7)6-11(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey
MFVMWBIORCNCNB-UHFFFAOYSA-N
Compound name
2-(3-methyl-1-benzothiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

81
Patents

206.04015 Da
Monoisotopic Mass

3.3
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