CID 139594807

Sta-3dc

Structural Information

Molecular Formula
C15H18O7S
SMILES
C1CC(C2=C(C1CCC(=O)O)C=C(C=C2)S(=O)(=O)O)CC(=O)O
InChI
InChI=1S/C15H18O7S/c16-14(17)6-3-9-1-2-10(7-15(18)19)12-5-4-11(8-13(9)12)23(20,21)22/h4-5,8-10H,1-3,6-7H2,(H,16,17)(H,18,19)(H,20,21,22)
InChIKey
DTPSWYPGRJLURN-UHFFFAOYSA-N
Compound name
3-[4-(carboxymethyl)-7-sulfo-1,2,3,4-tetrahydronaphthalen-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.07733 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.08461 171.9
[M+Na]+ 365.06655 176.6
[M-H]- 341.07005 171.4
[M+NH4]+ 360.11115 184.1
[M+K]+ 381.04049 173.3
[M+H-H2O]+ 325.07459 166.5
[M+HCOO]- 387.07553 180.0
[M+CH3COO]- 401.09118 201.9
[M+Na-2H]- 363.05200 172.6
[M]+ 342.07678 173.5
[M]- 342.07788 173.5
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.