CID 40428878

(1-oxyl-2,2,5,5-tetramethyl-delta-3-pyrroline-3-methyl) methanethiosulfonate

Structural Information

Molecular Formula
C10H19NO3S2
SMILES
CC1(C=C(C(N1O)(C)C)CSS(=O)(=O)C)C
InChI
InChI=1S/C10H19NO3S2/c1-9(2)6-8(7-15-16(5,13)14)10(3,4)11(9)12/h6,12H,7H2,1-5H3
InChIKey
MXZPGYFBZHBAQM-UHFFFAOYSA-N
Compound name
1-hydroxy-2,2,5,5-tetramethyl-3-(methylsulfonylsulfanylmethyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

265.08063 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08791 151.8
[M+Na]+ 288.06985 161.6
[M-H]- 264.07335 152.9
[M+NH4]+ 283.11445 173.3
[M+K]+ 304.04379 158.2
[M+H-H2O]+ 248.07789 149.3
[M+HCOO]- 310.07883 160.9
[M+CH3COO]- 324.09448 190.9
[M+Na-2H]- 286.05530 153.8
[M]+ 265.08008 157.6
[M]- 265.08118 157.6
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

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