CID 121232992

Dtxsid40872985

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CC(C1CC1)C(CN2C=NN=C2)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-9-17-18-10-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3
InChIKey
KQIUGDCMFJTWIC-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-4-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.11383 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12111 168.5
[M+Na]+ 314.10305 177.3
[M-H]- 290.10655 173.0
[M+NH4]+ 309.14765 176.8
[M+K]+ 330.07699 170.7
[M+H-H2O]+ 274.11109 159.5
[M+HCOO]- 336.11203 181.6
[M+CH3COO]- 350.12768 199.7
[M+Na-2H]- 312.08850 171.2
[M]+ 291.11328 171.6
[M]- 291.11438 171.6
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.