CID 461463

4-[(3-chloro-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]benzonitrile

Structural Information

Molecular Formula
C17H11ClN2O2
SMILES
C1=CC2C(C=C1)C(=O)C(=C(C2=O)NC3=CC=C(C=C3)C#N)Cl
InChI
InChI=1S/C17H11ClN2O2/c18-14-15(20-11-7-5-10(9-19)6-8-11)17(22)13-4-2-1-3-12(13)16(14)21/h1-8,12-13,20H
InChIKey
JMHLXCBVHXPFOC-UHFFFAOYSA-N
Compound name
4-[(3-chloro-1,4-dioxo-4a,8a-dihydronaphthalen-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0509 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.05818 174.6
[M+Na]+ 333.04012 187.0
[M-H]- 309.04362 180.8
[M+NH4]+ 328.08472 189.4
[M+K]+ 349.01406 177.6
[M+H-H2O]+ 293.04816 161.6
[M+HCOO]- 355.04910 188.8
[M+CH3COO]- 369.06475 184.7
[M+Na-2H]- 331.02557 177.5
[M]+ 310.05035 170.2
[M]- 310.05145 170.2
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.