CID 4229288

Sulfo-emcs

Structural Information

Molecular Formula
C14H16N2O9S
SMILES
C1C(C(=O)N(C1=O)OC(=O)CCCCCN2C(=O)C=CC2=O)S(=O)(=O)O
InChI
InChI=1S/C14H16N2O9S/c17-10-5-6-11(18)15(10)7-3-1-2-4-13(20)25-16-12(19)8-9(14(16)21)26(22,23)24/h5-6,9H,1-4,7-8H2,(H,22,23,24)
InChIKey
NWHAVGHJSKQCHH-UHFFFAOYSA-N
Compound name
1-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxy]-2,5-dioxopyrrolidine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9663
Patents

388.05765 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06493 182.5
[M+Na]+ 411.04687 189.6
[M-H]- 387.05037 185.9
[M+NH4]+ 406.09147 194.3
[M+K]+ 427.02081 187.7
[M+H-H2O]+ 371.05491 177.3
[M+HCOO]- 433.05585 195.3
[M+CH3COO]- 447.07150 210.6
[M+Na-2H]- 409.03232 178.9
[M]+ 388.05710 189.2
[M]- 388.05820 189.2
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