CID 216332

152264-74-9

Structural Information

Molecular Formula
C28H17N5O2
SMILES
C1=CC(=CN=C1)CN2C(=O)C3=C(C2=O)C=C(C=C3)N(C4=CC=C(C=C4)C#N)C5=CC=C(C=C5)C#N
InChI
InChI=1S/C28H17N5O2/c29-15-19-3-7-22(8-4-19)33(23-9-5-20(16-30)6-10-23)24-11-12-25-26(14-24)28(35)32(27(25)34)18-21-2-1-13-31-17-21/h1-14,17H,18H2
InChIKey
VIBWDLANWLFIBU-UHFFFAOYSA-N
Compound name
4-(4-cyano-N-[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindol-5-yl]anilino)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

455.1382 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.14548 214.8
[M+Na]+ 478.12742 225.0
[M-H]- 454.13092 219.1
[M+NH4]+ 473.17202 218.6
[M+K]+ 494.10136 212.7
[M+H-H2O]+ 438.13546 194.1
[M+HCOO]- 500.13640 223.5
[M+CH3COO]- 514.15205 217.4
[M+Na-2H]- 476.11287 211.1
[M]+ 455.13765 205.8
[M]- 455.13875 205.8
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

patents stripe