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

22562
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

literature stripe

Patent stripe

patents stripe