CID 54048874

Oryzalin metabolite or-41

Structural Information

Molecular Formula
C12H18N4O7S
SMILES
CCCN(CC(C)O)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C12H18N4O7S/c1-3-4-14(7-8(2)17)12-10(15(18)19)5-9(24(13,22)23)6-11(12)16(20)21/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,22,23)
InChIKey
LRMCHPOUFWPWIK-UHFFFAOYSA-N
Compound name
4-[2-hydroxypropyl(propyl)amino]-3,5-dinitrobenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

362.08963 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.09691 173.6
[M+Na]+ 385.07885 209.0
[M-H]- 361.08235 205.2
[M+NH4]+ 380.12345 206.3
[M+K]+ 401.05279 165.7
[M+H-H2O]+ 345.08689 174.4
[M+HCOO]- 407.08783 212.9
[M+CH3COO]- 421.10348 205.2
[M+Na-2H]- 383.06430 179.3
[M]+ 362.08908 191.3
[M]- 362.09018 191.3
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