CID 139597058

Sta-3c

Structural Information

Molecular Formula
C14H18O5S
SMILES
CCC1CCC(C2=C1C=C(C=C2)S(=O)(=O)O)CC(=O)O
InChI
InChI=1S/C14H18O5S/c1-2-9-3-4-10(7-14(15)16)12-6-5-11(8-13(9)12)20(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,15,16)(H,17,18,19)
InChIKey
SFYYMRZZQXITOX-UHFFFAOYSA-N
Compound name
2-(4-ethyl-6-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.0875 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09478 163.6
[M+Na]+ 321.07672 170.0
[M-H]- 297.08022 164.9
[M+NH4]+ 316.12132 179.0
[M+K]+ 337.05066 166.2
[M+H-H2O]+ 281.08476 158.4
[M+HCOO]- 343.08570 174.1
[M+CH3COO]- 357.10135 196.3
[M+Na-2H]- 319.06217 165.4
[M]+ 298.08695 165.1
[M]- 298.08805 165.1
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.