CID 478791

4-(1-ethylpropylamino)-3,5-dinitro-benzenesulfonamide

Structural Information

Molecular Formula
C11H16N4O6S
SMILES
CCC(CC)NC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C11H16N4O6S/c1-3-7(4-2)13-11-9(14(16)17)5-8(22(12,20)21)6-10(11)15(18)19/h5-7,13H,3-4H2,1-2H3,(H2,12,20,21)
InChIKey
ICBMPAHYJUDUDE-UHFFFAOYSA-N
Compound name
3,5-dinitro-4-(pentan-3-ylamino)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.07904 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08632 167.3
[M+Na]+ 355.06826 170.5
[M-H]- 331.07176 169.9
[M+NH4]+ 350.11286 202.2
[M+K]+ 371.04220 159.4
[M+H-H2O]+ 315.07630 168.4
[M+HCOO]- 377.07724 213.7
[M+CH3COO]- 391.09289 199.5
[M+Na-2H]- 353.05371 173.7
[M]+ 332.07849 164.2
[M]- 332.07959 164.2
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.