CID 478792

3,5-dinitro-4-(propylamino)benzenesulfonamide

Structural Information

Molecular Formula
C9H12N4O6S
SMILES
CCCNC1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C9H12N4O6S/c1-2-3-11-9-7(12(14)15)4-6(20(10,18)19)5-8(9)13(16)17/h4-5,11H,2-3H2,1H3,(H2,10,18,19)
InChIKey
IOJAESFEVURKSE-UHFFFAOYSA-N
Compound name
3,5-dinitro-4-(propylamino)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

45
Patents

304.04776 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.055036 158.9
[M+Na]+ 327.036978 163.3
[M-H]- 303.040484 161.9
[M+NH4]+ 322.081583 170.7
[M+K]+ 343.010918 152.0
[M+H-H2O]+ 287.045020 160.2
[M+HCOO]- 349.045961 179.3
[M+CH3COO]- 363.061611 193.1
[M+Na-2H]- 325.022426 167.2
[M]+ 304.04721142 155.8
[M]- 304.04830858 155.8
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