CID 504319

Morpholinium benzenesulfonate, 4-methyl-4-pentyl-

Structural Information

Molecular Formula
C12H20O3S
SMILES
CCCCCC1(C=CC(C=C1)S(=O)(=O)O)C
InChI
InChI=1S/C12H20O3S/c1-3-4-5-8-12(2)9-6-11(7-10-12)16(13,14)15/h6-7,9-11H,3-5,8H2,1-2H3,(H,13,14,15)
InChIKey
QTXUXUGDQUOYIS-UHFFFAOYSA-N
Compound name
4-methyl-4-pentylcyclohexa-2,5-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.11331 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.12059 153.7
[M+Na]+ 267.10253 160.8
[M-H]- 243.10603 155.8
[M+NH4]+ 262.14713 173.2
[M+K]+ 283.07647 157.6
[M+H-H2O]+ 227.11057 149.1
[M+HCOO]- 289.11151 168.5
[M+CH3COO]- 303.12716 187.4
[M+Na-2H]- 265.08798 157.5
[M]+ 244.11276 156.9
[M]- 244.11386 156.9
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.