CID 50260

Nitroso-pendimethalin

Structural Information

Molecular Formula
C13H18N4O5
SMILES
CCC(CC)N(C1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-])N=O
InChI
InChI=1S/C13H18N4O5/c1-5-10(6-2)15(14-18)13-11(16(19)20)7-8(3)9(4)12(13)17(21)22/h7,10H,5-6H2,1-4H3
InChIKey
MIHBNYMMGYGFGX-UHFFFAOYSA-N
Compound name
N-(3,4-dimethyl-2,6-dinitrophenyl)-N-pentan-3-ylnitrous amide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

33
Patents

310.12772 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.13500 170.0
[M+Na]+ 333.11694 174.9
[M-H]- 309.12044 176.2
[M+NH4]+ 328.16154 211.3
[M+K]+ 349.09088 167.1
[M+H-H2O]+ 293.12498 171.1
[M+HCOO]- 355.12592 218.4
[M+CH3COO]- 369.14157 208.5
[M+Na-2H]- 331.10239 174.9
[M]+ 310.12717 171.1
[M]- 310.12827 171.1
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

patents stripe