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

42463
Patents

288.11417 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.121446 167.8
[M+Na]+ 311.103388 177.3
[M-H]- 287.106894 168.1
[M+NH4]+ 306.147993 179.8
[M+K]+ 327.077328 170.6
[M+H-H2O]+ 271.111430 151.1
[M+HCOO]- 333.112371 178.8
[M+CH3COO]- 347.128021 209.7
[M+Na-2H]- 309.088836 171.2
[M]+ 288.11362142 165.1
[M]- 288.11471858 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

literature stripe

Patent stripe

patents stripe