CID 322931

Dimethane sulfonate

Structural Information

Molecular Formula
C14H21NO7S2
SMILES
CC1=C(C=CC(=C1)N(CCOS(=O)(=O)C)CCOS(=O)(=O)C)C=O
InChI
InChI=1S/C14H21NO7S2/c1-12-10-14(5-4-13(12)11-16)15(6-8-21-23(2,17)18)7-9-22-24(3,19)20/h4-5,10-11H,6-9H2,1-3H3
InChIKey
CQVKMVQRSNNAGO-UHFFFAOYSA-N
Compound name
2-[4-formyl-3-methyl-N-(2-methylsulfonyloxyethyl)anilino]ethyl methanesulfonate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2388
Patents

379.07596 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.08324 183.6
[M+Na]+ 402.06518 189.5
[M-H]- 378.06868 187.5
[M+NH4]+ 397.10978 195.8
[M+K]+ 418.03912 186.6
[M+H-H2O]+ 362.07322 176.0
[M+HCOO]- 424.07416 196.0
[M+CH3COO]- 438.08981 216.2
[M+Na-2H]- 400.05063 186.3
[M]+ 379.07541 194.2
[M]- 379.07651 194.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe