CID 371684

Nsc646122

Structural Information

Molecular Formula
C13H10N2O6S
SMILES
CC1=CC(=C(C(=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H10N2O6S/c1-9-7-11(14(16)17)13(12(8-9)15(18)19)22(20,21)10-5-3-2-4-6-10/h2-8H,1H3
InChIKey
USGVKCGDCYHOQZ-UHFFFAOYSA-N
Compound name
2-(benzenesulfonyl)-5-methyl-1,3-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

322.02597 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.03325 169.4
[M+Na]+ 345.01519 175.0
[M-H]- 321.01869 176.4
[M+NH4]+ 340.05979 181.2
[M+K]+ 360.98913 163.2
[M+H-H2O]+ 305.02323 170.3
[M+HCOO]- 367.02417 188.9
[M+CH3COO]- 381.03982 192.3
[M+Na-2H]- 343.00064 177.5
[M]+ 322.02542 168.0
[M]- 322.02652 168.0
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.