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]+ 283.063276 165.6
[M+Na]+ 305.045218 180.7
[M-H]- 281.048724 168.3
[M+NH4]+ 300.089823 180.6
[M+K]+ 321.019158 170.3
[M+H-H2O]+ 265.053260 151.1
[M+HCOO]- 327.054201 178.4
[M+CH3COO]- 341.069851 176.4
[M+Na-2H]- 303.030666 168.4
[M]+ 282.05545142 164.4
[M]- 282.05654858 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.