CID 16639717

2-(2-methyl-1-benzothiophen-3-yl)acetic acid

Structural Information

Molecular Formula
C11H10O2S
SMILES
CC1=C(C2=CC=CC=C2S1)CC(=O)O
InChI
InChI=1S/C11H10O2S/c1-7-9(6-11(12)13)8-4-2-3-5-10(8)14-7/h2-5H,6H2,1H3,(H,12,13)
InChIKey
LSQWAOFZCJSNSE-UHFFFAOYSA-N
Compound name
2-(2-methyl-1-benzothiophen-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

206.04015 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.047426 141.8
[M+Na]+ 229.029368 152.5
[M-H]- 205.032874 146.3
[M+NH4]+ 224.073973 164.2
[M+K]+ 245.003308 148.6
[M+H-H2O]+ 189.037410 137.3
[M+HCOO]- 251.038351 160.8
[M+CH3COO]- 265.054001 182.0
[M+Na-2H]- 227.014816 144.7
[M]+ 206.03960142 146.5
[M]- 206.04069858 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