CID 2761077

1,2-dichloro-4-methyl-5-(methylsulfonyl)-3-nitrobenzene

Structural Information

Molecular Formula
C8H7Cl2NO4S
SMILES
CC1=C(C(=C(C=C1S(=O)(=O)C)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H7Cl2NO4S/c1-4-6(16(2,14)15)3-5(9)7(10)8(4)11(12)13/h3H,1-2H3
InChIKey
PNBUHMQSSOVURL-UHFFFAOYSA-N
Compound name
1,2-dichloro-4-methyl-5-methylsulfonyl-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.9473 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.95458 151.8
[M+Na]+ 305.93652 162.2
[M-H]- 281.94002 156.2
[M+NH4]+ 300.98112 169.1
[M+K]+ 321.91046 153.5
[M+H-H2O]+ 265.94456 153.5
[M+HCOO]- 327.94550 161.9
[M+CH3COO]- 341.96115 188.9
[M+Na-2H]- 303.92197 155.9
[M]+ 282.94675 156.9
[M]- 282.94785 156.9
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.