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]+ 240.06889 161.4
[M+Na]+ 262.05083 171.8
[M-H]- 238.05433 165.7
[M+NH4]+ 257.09543 178.0
[M+K]+ 278.02477 169.5
[M+H-H2O]+ 222.05887 149.5
[M+HCOO]- 284.05981 174.8
[M+CH3COO]- 298.07546 200.2
[M+Na-2H]- 260.03628 165.2
[M]+ 239.06106 160.8
[M]- 239.06216 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.