CID 6336

Myclobutanil

Structural Information

Molecular Formula
C15H17ClN4
SMILES
CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
InChIKey
HZJKXKUJVSEEFU-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

117
References

41965
Patents

288.11417 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12145 167.8
[M+Na]+ 311.10339 177.3
[M-H]- 287.10689 168.1
[M+NH4]+ 306.14799 179.8
[M+K]+ 327.07733 170.6
[M+H-H2O]+ 271.11143 151.1
[M+HCOO]- 333.11237 178.8
[M+CH3COO]- 347.12802 209.7
[M+Na-2H]- 309.08884 171.2
[M]+ 288.11362 165.1
[M]- 288.11472 165.1
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

No patent data available for this compound.