CID 7017193

206860-46-0

Structural Information

Molecular Formula
C10H15BrO4S
SMILES
CC1([C@@H]2CC[C@]1(C(=O)[C@H]2Br)CS(=O)(=O)O)C
InChI
InChI=1S/C10H15BrO4S/c1-9(2)6-3-4-10(9,5-16(13,14)15)8(12)7(6)11/h6-7H,3-5H2,1-2H3,(H,13,14,15)/t6-,7+,10-/m1/s1
InChIKey
XUJHKPSBHDQIOD-MATHAZKKSA-N
Compound name
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

309.98743 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe