CID 3310313

1-cyano-2,2-dimethylpropyl benzenesulfonate

Structural Information

Molecular Formula
C12H15NO3S
SMILES
CC(C)(C)C(C#N)OS(=O)(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H15NO3S/c1-12(2,3)11(9-13)16-17(14,15)10-7-5-4-6-8-10/h4-8,11H,1-3H3
InChIKey
UNQLWMJMFDTPOL-UHFFFAOYSA-N
Compound name
(1-cyano-2,2-dimethylpropyl) benzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.07727 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.08455 166.8
[M+Na]+ 276.06649 175.9
[M-H]- 252.06999 170.6
[M+NH4]+ 271.11109 182.6
[M+K]+ 292.04043 173.7
[M+H-H2O]+ 236.07453 154.6
[M+HCOO]- 298.07547 179.0
[M+CH3COO]- 312.09112 201.9
[M+Na-2H]- 274.05194 169.7
[M]+ 253.07672 165.5
[M]- 253.07782 165.5
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

No patent data available for this compound.