CID 53608

N-((4-tert-butylbenzoyl)methyl)imidazole hydrochloride

Structural Information

Molecular Formula
C15H18N2O
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)CN2C=CN=C2
InChI
InChI=1S/C15H18N2O/c1-15(2,3)13-6-4-12(5-7-13)14(18)10-17-9-8-16-11-17/h4-9,11H,10H2,1-3H3
InChIKey
BKNDMKHUVPSICF-UHFFFAOYSA-N
Compound name
1-(4-tert-butylphenyl)-2-imidazol-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

242.1419 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.14918 157.6
[M+Na]+ 265.13112 165.1
[M-H]- 241.13462 161.8
[M+NH4]+ 260.17572 174.2
[M+K]+ 281.10506 161.8
[M+H-H2O]+ 225.13916 149.5
[M+HCOO]- 287.14010 177.6
[M+CH3COO]- 301.15575 193.1
[M+Na-2H]- 263.11657 161.4
[M]+ 242.14135 158.8
[M]- 242.14245 158.8
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