CID 54776076

1315375-69-9

Structural Information

Molecular Formula
C9H13NO2S
SMILES
CC(C1=CC=CS1)(C(=O)O)N(C)C
InChI
InChI=1S/C9H13NO2S/c1-9(8(11)12,10(2)3)7-5-4-6-13-7/h4-6H,1-3H3,(H,11,12)
InChIKey
LEAWFCQKSZVTCC-UHFFFAOYSA-N
Compound name
2-(dimethylamino)-2-thiophen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0667 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.07398 144.8
[M+Na]+ 222.05592 151.4
[M-H]- 198.05942 148.7
[M+NH4]+ 217.10052 165.9
[M+K]+ 238.02986 150.5
[M+H-H2O]+ 182.06396 139.4
[M+HCOO]- 244.06490 162.7
[M+CH3COO]- 258.08055 185.2
[M+Na-2H]- 220.04137 146.3
[M]+ 199.06615 147.3
[M]- 199.06725 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.