CID 3061767

Brn 5573251

Structural Information

Molecular Formula
C16H11ClN2O
SMILES
C#CCN1C2=C(C=C(C=C2)Cl)N(C1=O)C3=CC=CC=C3
InChI
InChI=1S/C16H11ClN2O/c1-2-10-18-14-9-8-12(17)11-15(14)19(16(18)20)13-6-4-3-5-7-13/h1,3-9,11H,10H2
InChIKey
RVVPNBKZSAIEDU-UHFFFAOYSA-N
Compound name
5-chloro-3-phenyl-1-prop-2-ynylbenzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.056 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.06328 165.6
[M+Na]+ 305.04522 180.7
[M-H]- 281.04872 168.3
[M+NH4]+ 300.08982 180.6
[M+K]+ 321.01916 170.3
[M+H-H2O]+ 265.05326 151.1
[M+HCOO]- 327.05420 178.4
[M+CH3COO]- 341.06985 176.4
[M+Na-2H]- 303.03067 168.4
[M]+ 282.05545 164.4
[M]- 282.05655 164.4
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.