CID 29393

Oryzalin

Structural Information

Molecular Formula
C12H18N4O6S
SMILES
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
InChIKey
UNAHYJYOSSSJHH-UHFFFAOYSA-N
Compound name
4-(dipropylamino)-3,5-dinitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

336
References

26864
Patents

346.0947 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.10198 173.2
[M+Na]+ 369.08392 176.5
[M-H]- 345.08742 177.1
[M+NH4]+ 364.12852 207.7
[M+K]+ 385.05786 166.0
[M+H-H2O]+ 329.09196 173.9
[M+HCOO]- 391.09290 218.4
[M+CH3COO]- 405.10855 205.1
[M+Na-2H]- 367.06937 179.5
[M]+ 346.09415 172.2
[M]- 346.09525 172.2
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.