CID 5472116

2-propen-1-one, 1-(1h-benzimidazol-2-yl)-3-(4-chlorophenyl)-

Structural Information

Molecular Formula
C16H11ClN2O
SMILES
C1=CC=C2C(=C1)NC(=N2)C(=O)/C=C/C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClN2O/c17-12-8-5-11(6-9-12)7-10-15(20)16-18-13-3-1-2-4-14(13)19-16/h1-10H,(H,18,19)/b10-7+
InChIKey
VLOYJJMQBUMMMP-JXMROGBWSA-N
Compound name
(E)-1-(1H-benzimidazol-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

282.056 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.063276 163.0
[M+Na]+ 305.045218 173.6
[M-H]- 281.048724 166.9
[M+NH4]+ 300.089823 179.0
[M+K]+ 321.019158 165.4
[M+H-H2O]+ 265.053260 154.9
[M+HCOO]- 327.054201 179.4
[M+CH3COO]- 341.069851 174.7
[M+Na-2H]- 303.030666 167.5
[M]+ 282.05545142 165.1
[M]- 282.05654858 165.1
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