CID 111139

6041-23-2

Structural Information

Molecular Formula
C9H8N2O
SMILES
COC(=NC#N)C1=CC=CC=C1
InChI
InChI=1S/C9H8N2O/c1-12-9(11-7-10)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey
HUJTXVINLQYRNH-UHFFFAOYSA-N
Compound name
methyl N-cyanobenzenecarboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

160.06366 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.070936 135.4
[M+Na]+ 183.052878 144.6
[M-H]- 159.056384 139.7
[M+NH4]+ 178.097483 154.3
[M+K]+ 199.026818 142.6
[M+H-H2O]+ 143.060920 122.5
[M+HCOO]- 205.061861 157.9
[M+CH3COO]- 219.077511 193.0
[M+Na-2H]- 181.038326 142.3
[M]+ 160.06311142 131.1
[M]- 160.06420858 131.1
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