CID 36565

Butralin

Structural Information

Molecular Formula
C14H21N3O4
SMILES
CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
InChIKey
SPNQRCTZKIBOAX-UHFFFAOYSA-N
Compound name
N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

19
References

22638
Patents

295.1532 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16048 167.9
[M+Na]+ 318.14242 172.5
[M-H]- 294.14592 171.6
[M+NH4]+ 313.18702 199.7
[M+K]+ 334.11636 162.9
[M+H-H2O]+ 278.15046 170.6
[M+HCOO]- 340.15140 212.4
[M+CH3COO]- 354.16705 198.1
[M+Na-2H]- 316.12787 174.4
[M]+ 295.15265 166.0
[M]- 295.15375 166.0
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.