CID 23135

Candicine

Structural Information

Molecular Formula
C11H18NO
SMILES
C[N+](C)(C)CCC1=CC=C(C=C1)O
InChI
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1
InChIKey
PTOJXIKSKSASRB-UHFFFAOYSA-O
Compound name
2-(4-hydroxyphenyl)ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1893
Patents

180.13884 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.14612 138.3
[M+Na]+ 203.12806 145.3
[M-H]- 179.13156 142.4
[M+NH4]+ 198.17266 158.5
[M+K]+ 219.10200 138.1
[M+H-H2O]+ 163.13610 135.8
[M+HCOO]- 225.13704 161.5
[M+CH3COO]- 239.15269 179.0
[M+Na-2H]- 201.11351 148.1
[M]+ 180.13829 137.9
[M]- 180.13939 137.9
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