CID 47002977

2-(4-bromobenzenesulfonyl)-2-methylpropanenitrile

Structural Information

Molecular Formula
C10H10BrNO2S
SMILES
CC(C)(C#N)S(=O)(=O)C1=CC=C(C=C1)Br
InChI
InChI=1S/C10H10BrNO2S/c1-10(2,7-12)15(13,14)9-5-3-8(11)4-6-9/h3-6H,1-2H3
InChIKey
BZURLKRPSDLFMG-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)sulfonyl-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.96155 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.96883 154.7
[M+Na]+ 309.95077 169.1
[M-H]- 285.95427 160.4
[M+NH4]+ 304.99537 173.0
[M+K]+ 325.92471 157.5
[M+H-H2O]+ 269.95881 148.6
[M+HCOO]- 331.95975 168.6
[M+CH3COO]- 345.97540 204.0
[M+Na-2H]- 307.93622 160.6
[M]+ 286.96100 169.3
[M]- 286.96210 169.3
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.