CID 14625070

Ns00000917

Structural Information

Molecular Formula
C10H15NO3S
SMILES
CN(C)CC1=CC=C(O1)CSCC(=O)O
InChI
InChI=1S/C10H15NO3S/c1-11(2)5-8-3-4-9(14-8)6-15-7-10(12)13/h3-4H,5-7H2,1-2H3,(H,12,13)
InChIKey
JWIKIOQAXKKYLB-UHFFFAOYSA-N
Compound name
2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.07727 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.084546 152.2
[M+Na]+ 252.066488 158.9
[M-H]- 228.069994 156.7
[M+NH4]+ 247.111093 171.0
[M+K]+ 268.040428 158.6
[M+H-H2O]+ 212.074530 146.2
[M+HCOO]- 274.075471 170.7
[M+CH3COO]- 288.091121 191.0
[M+Na-2H]- 250.051936 152.6
[M]+ 229.07672142 157.8
[M]- 229.07781858 157.8
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.