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]+ 258.07945 154.3
[M+Na]+ 280.06139 161.3
[M-H]- 256.06489 158.4
[M+NH4]+ 275.10599 170.9
[M+K]+ 296.03533 154.7
[M+H-H2O]+ 240.06943 153.2
[M+HCOO]- 302.07037 171.8
[M+CH3COO]- 316.08602 186.3
[M+Na-2H]- 278.04684 161.5
[M]+ 257.07162 156.1
[M]- 257.07272 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.