CID 318654

Nsc256414

Structural Information

Molecular Formula
C17H15N3
SMILES
CC1=CC(=CC=C1)N2C=C(C3=C2N=C(C=C3C)C)C#N
InChI
InChI=1S/C17H15N3/c1-11-5-4-6-15(7-11)20-10-14(9-18)16-12(2)8-13(3)19-17(16)20/h4-8,10H,1-3H3
InChIKey
YCLBOHACMQWTTJ-UHFFFAOYSA-N
Compound name
4,6-dimethyl-1-(3-methylphenyl)pyrrolo[2,3-b]pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1266 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.13388 163.6
[M+Na]+ 284.11582 177.5
[M-H]- 260.11932 167.7
[M+NH4]+ 279.16042 179.1
[M+K]+ 300.08976 169.4
[M+H-H2O]+ 244.12386 148.4
[M+HCOO]- 306.12480 182.2
[M+CH3COO]- 320.14045 174.8
[M+Na-2H]- 282.10127 166.6
[M]+ 261.12605 161.6
[M]- 261.12715 161.6
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.