CID 16078821

2-(2,4-dichlorophenyl)-3-(2-thienyl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C16H15Cl2N3OS
SMILES
CC(C1=CC=CS1)C(CN2C=NC=N2)(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C16H15Cl2N3OS/c1-11(15-3-2-6-23-15)16(22,8-21-10-19-9-20-21)13-5-4-12(17)7-14(13)18/h2-7,9-11,22H,8H2,1H3
InChIKey
SBTCBVGMVXLEDP-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-3-thiophen-2-yl-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.03128 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.03856 182.5
[M+Na]+ 390.02050 193.2
[M-H]- 366.02400 188.2
[M+NH4]+ 385.06510 195.9
[M+K]+ 405.99444 186.3
[M+H-H2O]+ 350.02854 174.7
[M+HCOO]- 412.02948 188.1
[M+CH3COO]- 426.04513 192.8
[M+Na-2H]- 388.00595 180.8
[M]+ 367.03073 188.8
[M]- 367.03183 188.8
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.