CID 71565233

73341-21-6

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C)(C)C#N
InChI
InChI=1S/C11H13NO3S/c1-9-4-6-10(7-5-9)16(13,14)15-11(2,3)8-12/h4-7H,1-3H3
InChIKey
ZTYVSOMYSKJEKI-UHFFFAOYSA-N
Compound name
2-cyanopropan-2-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06161 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.068886 161.4
[M+Na]+ 262.050828 171.8
[M-H]- 238.054334 165.7
[M+NH4]+ 257.095433 178.0
[M+K]+ 278.024768 169.5
[M+H-H2O]+ 222.058870 149.5
[M+HCOO]- 284.059811 174.8
[M+CH3COO]- 298.075461 200.2
[M+Na-2H]- 260.036276 165.2
[M]+ 239.06106142 160.8
[M]- 239.06215858 160.8
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.