CID 11045

2508-19-2

Structural Information

Molecular Formula
C6H3N3O9S
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])S(=O)(=O)O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O9S/c10-7(11)3-1-4(8(12)13)6(19(16,17)18)5(2-3)9(14)15/h1-2H,(H,16,17,18)
InChIKey
NHJVRSWLHSJWIN-UHFFFAOYSA-N
Compound name
2,4,6-trinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

2981
References

33093
Patents

292.959 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.96628 175.1
[M+Na]+ 315.94822 180.4
[M-H]- 291.95172 178.8
[M+NH4]+ 310.99282 181.7
[M+K]+ 331.92216 175.2
[M+H-H2O]+ 275.95626 154.0
[M+HCOO]- 337.95720 194.8
[M+CH3COO]- 351.97285 178.7
[M+Na-2H]- 313.93367 171.0
[M]+ 292.95845 168.1
[M]- 292.95955 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe