CID 38479

Pendimethalin

Structural Information

Molecular Formula
C13H19N3O4
SMILES
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
InChI
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
InChIKey
CHIFOSRWCNZCFN-UHFFFAOYSA-N
Compound name
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

303
References

39582
Patents

281.13754 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.14482 165.1
[M+Na]+ 304.12676 170.5
[M-H]- 280.13026 168.8
[M+NH4]+ 299.17136 179.2
[M+K]+ 320.10070 160.5
[M+H-H2O]+ 264.13480 167.4
[M+HCOO]- 326.13574 189.5
[M+CH3COO]- 340.15139 196.9
[M+Na-2H]- 302.11221 169.6
[M]+ 281.13699 163.8
[M]- 281.13809 163.8
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.