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

301
References

34642
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

literature stripe

Patent stripe

patents stripe