CID 118403

33144-12-6

Structural Information

Molecular Formula
C9H10N2O7S
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C)S(=O)(=O)O)C)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O7S/c1-4-7(10(12)13)5(2)9(19(16,17)18)6(3)8(4)11(14)15/h1-3H3,(H,16,17,18)
InChIKey
RGNRSPQQRBBORA-UHFFFAOYSA-N
Compound name
2,4,6-trimethyl-3,5-dinitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

290.02087 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.02815 156.6
[M+Na]+ 313.01009 164.0
[M-H]- 289.01359 160.0
[M+NH4]+ 308.05469 169.9
[M+K]+ 328.98403 153.1
[M+H-H2O]+ 273.01813 159.6
[M+HCOO]- 335.01907 174.6
[M+CH3COO]- 349.03472 186.1
[M+Na-2H]- 310.99554 163.4
[M]+ 290.02032 156.5
[M]- 290.02142 156.5
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

patents stripe