CID 110081

68368-41-2

Structural Information

Molecular Formula
C7H5Cl2NO5S
SMILES
CC1=CC(=C(C(=C1Cl)[N+](=O)[O-])S(=O)(=O)O)Cl
InChI
InChI=1S/C7H5Cl2NO5S/c1-3-2-4(8)7(16(13,14)15)6(5(3)9)10(11)12/h2H,1H3,(H,13,14,15)
InChIKey
UDOKNLFADJCCNE-UHFFFAOYSA-N
Compound name
3,6-dichloro-4-methyl-2-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.92654 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.93382 149.4
[M+Na]+ 307.91576 159.4
[M-H]- 283.91926 152.6
[M+NH4]+ 302.96036 165.8
[M+K]+ 323.88970 150.7
[M+H-H2O]+ 267.92380 151.5
[M+HCOO]- 329.92474 158.6
[M+CH3COO]- 343.94039 185.4
[M+Na-2H]- 305.90121 154.0
[M]+ 284.92599 153.7
[M]- 284.92709 153.7
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.