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]+ 252.08981 154.8
[M+Na]+ 274.07175 162.9
[M-H]- 250.07525 155.8
[M+NH4]+ 269.11635 169.5
[M+K]+ 290.04569 157.7
[M+H-H2O]+ 234.07979 145.8
[M+HCOO]- 296.08073 169.5
[M+CH3COO]- 310.09638 189.2
[M+Na-2H]- 272.05720 158.3
[M]+ 251.08198 156.5
[M]- 251.08308 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.