CID 5063291

Akos024330699

Structural Information

Molecular Formula
C17H19NO5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC(C)C(C)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C17H19NO5S/c1-12-4-10-17(11-5-12)24(21,22)23-14(3)13(2)15-6-8-16(9-7-15)18(19)20/h4-11,13-14H,1-3H3
InChIKey
KDAJYOXGEHWABT-UHFFFAOYSA-N
Compound name
3-(4-nitrophenyl)butan-2-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0984 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10568 174.2
[M+Na]+ 372.08762 186.5
[M+NH4]+ 367.13222 180.6
[M+K]+ 388.06156 182.6
[M-H]- 348.09112 177.7
[M+Na-2H]- 370.07307 181.0
[M]+ 349.09785 177.3
[M]- 349.09895 177.3
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.