CID 15895875

Carbamazepine impurity 3

Structural Information

Molecular Formula
C15H10N2O
SMILES
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C#N
InChI
InChI=1S/C15H10N2O/c16-10-17-13-7-3-1-5-11(13)9-15(18)12-6-2-4-8-14(12)17/h1-8H,9H2
InChIKey
JUGKQCJQHACNBE-UHFFFAOYSA-N
Compound name
5-oxo-6H-benzo[b][1]benzazepine-11-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

234.07932 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.086596 153.2
[M+Na]+ 257.068538 164.3
[M-H]- 233.072044 157.6
[M+NH4]+ 252.113143 169.2
[M+K]+ 273.042478 160.3
[M+H-H2O]+ 217.076580 141.3
[M+HCOO]- 279.077521 169.4
[M+CH3COO]- 293.093171 163.9
[M+Na-2H]- 255.053986 159.9
[M]+ 234.07877142 146.1
[M]- 234.07986858 146.1
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