PubChemLite - Ec 800-131-0 (C10H15NO3S)

Structural Information

Molecular Formula

C₁₀H₁₅NO₃S

SMILES

CC1(C2CC[C@@]13CS(=O)(=O)N4C3(C2)O4)C

InChI

InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7?,9-,10?,11?/m1/s1

InChIKey

GBBJBUGPGFNISJ-DOQBQQKUSA-N

Compound name

(1R)-11,11-dimethyl-5-oxa-3lambda6-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane 3,3-dioxide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.08455	143.9
[M+Na]+	252.06649	157.3
[M-H]-	228.06999	150.5
[M+NH4]+	247.11109	170.2
[M+K]+	268.04043	156.8
[M+H-H2O]+	212.07453	143.8
[M+HCOO]-	274.07547	155.9
[M+CH3COO]-	288.09112	158.1
[M+Na-2H]-	250.05194	150.2
[M]+	229.07672	153.7
[M]-	229.07782	153.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

230.08455

143.9

[M+Na]+

252.06649

157.3

[M-H]-

228.06999

150.5

[M+NH4]+

247.11109

170.2

[M+K]+

268.04043

156.8

[M+H-H2O]+

212.07453

143.8

[M+HCOO]-

274.07547

155.9

[M+CH3COO]-

288.09112

158.1

[M+Na-2H]-

250.05194

150.2

[M]+

229.07672

153.7

[M]-

229.07782

153.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ec 800-131-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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