CID 207756

Brn 2943317

Structural Information

Molecular Formula
C12H9N3O2
SMILES
CNC(=O)OC1=CC=CC(=C1)C=C(C#N)C#N
InChI
InChI=1S/C12H9N3O2/c1-15-12(16)17-11-4-2-3-9(6-11)5-10(7-13)8-14/h2-6H,1H3,(H,15,16)
InChIKey
ASPASHQHWZAXBC-UHFFFAOYSA-N
Compound name
[3-(2,2-dicyanoethenyl)phenyl] N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.06947 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.07675 165.8
[M+Na]+ 250.05869 174.4
[M-H]- 226.06219 168.9
[M+NH4]+ 245.10329 177.2
[M+K]+ 266.03263 171.2
[M+H-H2O]+ 210.06673 150.1
[M+HCOO]- 272.06767 178.1
[M+CH3COO]- 286.08332 220.4
[M+Na-2H]- 248.04414 166.2
[M]+ 227.06892 157.6
[M]- 227.07002 157.6
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.