CID 9860667

152146-59-3

Structural Information

Molecular Formula
C16H18N2O3
SMILES
CCCCC1=NC=C(N1CC2=CC=C(C=C2)C(=O)O)C=O
InChI
InChI=1S/C16H18N2O3/c1-2-3-4-15-17-9-14(11-19)18(15)10-12-5-7-13(8-6-12)16(20)21/h5-9,11H,2-4,10H2,1H3,(H,20,21)
InChIKey
QLMGJDCOKQGJKF-UHFFFAOYSA-N
Compound name
4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

286.13174 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.139016 166.6
[M+Na]+ 309.120958 174.6
[M-H]- 285.124464 169.6
[M+NH4]+ 304.165563 180.8
[M+K]+ 325.094898 170.2
[M+H-H2O]+ 269.129000 158.1
[M+HCOO]- 331.129941 186.9
[M+CH3COO]- 345.145591 199.5
[M+Na-2H]- 307.106406 167.3
[M]+ 286.13119142 169.7
[M]- 286.13228858 169.7
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