CID 139595492

Hwg 1608-desbutyl (m15)

Structural Information

Molecular Formula
C12H14ClN3O
SMILES
C1=CC(=CC=C1CCC(CN2C=NC=N2)O)Cl
InChI
InChI=1S/C12H14ClN3O/c13-11-4-1-10(2-5-11)3-6-12(17)7-16-9-14-8-15-16/h1-2,4-5,8-9,12,17H,3,6-7H2
InChIKey
IVSJGQBRDCCMIM-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

251.08253 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.089806 154.8
[M+Na]+ 274.071748 162.9
[M-H]- 250.075254 155.8
[M+NH4]+ 269.116353 169.5
[M+K]+ 290.045688 157.7
[M+H-H2O]+ 234.079790 145.8
[M+HCOO]- 296.080731 169.5
[M+CH3COO]- 310.096381 189.2
[M+Na-2H]- 272.057196 158.3
[M]+ 251.08198142 156.5
[M]- 251.08307858 156.5
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