CID 25113145

4-(4-methyl-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl)benzonitrile

Structural Information

Molecular Formula
C16H10N2O2
SMILES
CC1=C2C(=CC=C1)C(=O)N(C2=O)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C16H10N2O2/c1-10-3-2-4-13-14(10)16(20)18(15(13)19)12-7-5-11(9-17)6-8-12/h2-8H,1H3
InChIKey
MVYDBJXCIFMINH-UHFFFAOYSA-N
Compound name
4-(4-methyl-1,3-dioxoisoindol-2-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

262.07422 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.081496 162.1
[M+Na]+ 285.063438 175.3
[M-H]- 261.066944 167.7
[M+NH4]+ 280.108043 178.6
[M+K]+ 301.037378 167.5
[M+H-H2O]+ 245.071480 148.2
[M+HCOO]- 307.072421 180.6
[M+CH3COO]- 321.088071 173.5
[M+Na-2H]- 283.048886 164.2
[M]+ 262.07367142 158.3
[M]- 262.07476858 158.3
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