CID 36897

1-benzimidazoleethanol, p-fluorobenzoate (ester), maleate (1:1)

Structural Information

Molecular Formula
C16H14FN2O2
SMILES
C1=CC=C2C(=C1)NC=[N+]2CCOC(=O)C3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN2O2/c17-13-7-5-12(6-8-13)16(20)21-10-9-19-11-18-14-3-1-2-4-15(14)19/h1-8,11H,9-10H2/p+1
InChIKey
ZWJSMPPWFRYPBE-UHFFFAOYSA-O
Compound name
2-(3H-benzimidazol-1-ium-1-yl)ethyl 4-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.10394 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.11122 165.5
[M+Na]+ 308.09316 174.5
[M-H]- 284.09666 168.7
[M+NH4]+ 303.13776 180.2
[M+K]+ 324.06710 163.3
[M+H-H2O]+ 268.10120 158.5
[M+HCOO]- 330.10214 185.1
[M+CH3COO]- 344.11779 189.7
[M+Na-2H]- 306.07861 172.4
[M]+ 285.10339 165.3
[M]- 285.10449 165.3
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.