CID 371686

Nsc646124

Structural Information

Molecular Formula
C14H13NO4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)C2=C(C=C(C=C2)C)[N+](=O)[O-]
InChI
InChI=1S/C14H13NO4S/c1-10-3-6-12(7-4-10)20(18,19)14-8-5-11(2)9-13(14)15(16)17/h3-9H,1-2H3
InChIKey
CQUNYLYDRYDFMB-UHFFFAOYSA-N
Compound name
4-methyl-1-(4-methylphenyl)sulfonyl-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.05652 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06380 162.2
[M+Na]+ 314.04574 170.2
[M-H]- 290.04924 169.7
[M+NH4]+ 309.09034 177.3
[M+K]+ 330.01968 162.0
[M+H-H2O]+ 274.05378 159.5
[M+HCOO]- 336.05472 181.5
[M+CH3COO]- 350.07037 193.2
[M+Na-2H]- 312.03119 167.8
[M]+ 291.05597 163.7
[M]- 291.05707 163.7
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.