CID 139594734

Sta-2dc

Structural Information

Molecular Formula
C14H16O7S
SMILES
C1CC(C2=C(C1CC(=O)O)C=CC(=C2)S(=O)(=O)O)CC(=O)O
InChI
InChI=1S/C14H16O7S/c15-13(16)5-8-1-2-9(6-14(17)18)12-7-10(22(19,20)21)3-4-11(8)12/h3-4,7-9H,1-2,5-6H2,(H,15,16)(H,17,18)(H,19,20,21)
InChIKey
DJKOSZSOIYIRRS-UHFFFAOYSA-N
Compound name
2-[4-(carboxymethyl)-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

328.06168 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06896 167.5
[M+Na]+ 351.05090 172.7
[M-H]- 327.05440 167.2
[M+NH4]+ 346.09550 180.3
[M+K]+ 367.02484 169.5
[M+H-H2O]+ 311.05894 162.4
[M+HCOO]- 373.05988 176.0
[M+CH3COO]- 387.07553 198.9
[M+Na-2H]- 349.03635 168.7
[M]+ 328.06113 168.8
[M]- 328.06223 168.8
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.