CID 388078

Nsc682541

Structural Information

Molecular Formula
C16H19N3O
SMILES
CC1(C(CCC(O1)(C)C2=NC3=CC=CC=C3N2)C#N)C
InChI
InChI=1S/C16H19N3O/c1-15(2)11(10-17)8-9-16(3,20-15)14-18-12-6-4-5-7-13(12)19-14/h4-7,11H,8-9H2,1-3H3,(H,18,19)
InChIKey
XIMAWUNECBNVDK-UHFFFAOYSA-N
Compound name
6-(1H-benzimidazol-2-yl)-2,2,6-trimethyloxane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

269.1528 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.16008 161.1
[M+Na]+ 292.14202 173.5
[M-H]- 268.14552 164.3
[M+NH4]+ 287.18662 177.9
[M+K]+ 308.11596 165.9
[M+H-H2O]+ 252.15006 146.7
[M+HCOO]- 314.15100 174.7
[M+CH3COO]- 328.16665 171.4
[M+Na-2H]- 290.12747 166.0
[M]+ 269.15225 155.5
[M]- 269.15335 155.5
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

No patent data available for this compound.