CID 156267

73973-73-6

Structural Information

Molecular Formula
C16H22N2OS
SMILES
CC(C)CCSC1=CC=C(C=C1)C(CN2C=CN=C2)O
InChI
InChI=1S/C16H22N2OS/c1-13(2)7-10-20-15-5-3-14(4-6-15)16(19)11-18-9-8-17-12-18/h3-6,8-9,12-13,16,19H,7,10-11H2,1-2H3
InChIKey
WWVRWOZCPAHXBK-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-[4-(3-methylbutylsulfanyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.1453 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.15258 169.0
[M+Na]+ 313.13452 175.2
[M-H]- 289.13802 171.7
[M+NH4]+ 308.17912 183.6
[M+K]+ 329.10846 170.7
[M+H-H2O]+ 273.14256 160.9
[M+HCOO]- 335.14350 182.7
[M+CH3COO]- 349.15915 199.1
[M+Na-2H]- 311.11997 167.1
[M]+ 290.14475 171.8
[M]- 290.14585 171.8
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

patents stripe