CID 487560

Nonane sulphonyl sucinic acid

Structural Information

Molecular Formula
C13H24O4S
SMILES
CCCCCCCCCSC(CC(=O)O)C(=O)O
InChI
InChI=1S/C13H24O4S/c1-2-3-4-5-6-7-8-9-18-11(13(16)17)10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)
InChIKey
NNDYIAUOOYJJRI-UHFFFAOYSA-N
Compound name
2-nonylsulfanylbutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.13953 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.14681 167.9
[M+Na]+ 299.12875 170.5
[M-H]- 275.13225 164.0
[M+NH4]+ 294.17335 182.6
[M+K]+ 315.10269 167.6
[M+H-H2O]+ 259.13679 161.8
[M+HCOO]- 321.13773 179.1
[M+CH3COO]- 335.15338 195.4
[M+Na-2H]- 297.11420 163.7
[M]+ 276.13898 172.4
[M]- 276.14008 172.4
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.