PubChemLite - 74165-69-8 (C10H15BrO4S)

Structural Information

Molecular Formula

C₁₀H₁₅BrO₄S

SMILES

CC12CCC(C1(C)CS(=O)(=O)O)C(C2=O)Br

InChI

InChI=1S/C10H15BrO4S/c1-9-4-3-6(7(11)8(9)12)10(9,2)5-16(13,14)15/h6-7H,3-5H2,1-2H3,(H,13,14,15)

InChIKey

MFEDKMBNKNOUPA-UHFFFAOYSA-N

Compound name

(3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl)methanesulfonic acid

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]+	310.99471	155.4
[M+Na]+	332.97665	169.4
[M-H]-	308.98015	160.5
[M+NH4]+	328.02125	183.0
[M+K]+	348.95059	158.2
[M+H-H2O]+	292.98469	160.8
[M+HCOO]-	354.98563	167.8
[M+CH3COO]-	369.00128	194.2
[M+Na-2H]-	330.96210	161.3
[M]+	309.98688	178.2
[M]-	309.98798	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

310.99471

155.4

[M+Na]+

332.97665

169.4

[M-H]-

308.98015

160.5

[M+NH4]+

328.02125

183.0

[M+K]+

348.95059

158.2

[M+H-H2O]+

292.98469

160.8

[M+HCOO]-

354.98563

167.8

[M+CH3COO]-

369.00128

194.2

[M+Na-2H]-

330.96210

161.3

[M]+

309.98688

178.2

[M]-

309.98798

178.2

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

74165-69-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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