CID 487561

Undecane sulphonyl succinic acid

Structural Information

Molecular Formula
C15H28O4S
SMILES
CCCCCCCCCCCSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C15H28O4S/c1-2-3-4-5-6-7-8-9-10-11-20-13(15(18)19)12-14(16)17/h13H,2-12H2,1H3,(H,16,17)(H,18,19)
InChIKey
UZZVEEBNRXEOQS-UHFFFAOYSA-N
Compound name
2-undecylsulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.17084 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.17812 176.6
[M+Na]+ 327.16006 178.4
[M-H]- 303.16356 172.3
[M+NH4]+ 322.20466 190.2
[M+K]+ 343.13400 175.0
[M+H-H2O]+ 287.16810 170.1
[M+HCOO]- 349.16904 187.1
[M+CH3COO]- 363.18469 201.3
[M+Na-2H]- 325.14551 171.5
[M]+ 304.17029 181.8
[M]- 304.17139 181.8
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.