CID 3513829

1-methyl-1-nitropropyl p-tolyl sulfone

Structural Information

Molecular Formula
C11H15NO4S
SMILES
CCC(C)([N+](=O)[O-])S(=O)(=O)C1=CC=C(C=C1)C
InChI
InChI=1S/C11H15NO4S/c1-4-11(3,12(13)14)17(15,16)10-7-5-9(2)6-8-10/h5-8H,4H2,1-3H3
InChIKey
UGFUTGQMSZWXAV-UHFFFAOYSA-N
Compound name
1-methyl-4-(2-nitrobutan-2-ylsulfonyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.07217 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.079446 154.3
[M+Na]+ 280.061388 161.3
[M-H]- 256.064894 158.4
[M+NH4]+ 275.105993 170.9
[M+K]+ 296.035328 154.7
[M+H-H2O]+ 240.069430 153.2
[M+HCOO]- 302.070371 171.8
[M+CH3COO]- 316.086021 186.3
[M+Na-2H]- 278.046836 161.5
[M]+ 257.07162142 156.1
[M]- 257.07271858 156.1
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.