CID 232728

1,4-diphthalimido-2-butyne

Structural Information

Molecular Formula
C20H12N2O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC#CCN3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C20H12N2O4/c23-17-13-7-1-2-8-14(13)18(24)21(17)11-5-6-12-22-19(25)15-9-3-4-10-16(15)20(22)26/h1-4,7-10H,11-12H2
InChIKey
QWUGUVOMIVVVPH-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dioxoisoindol-2-yl)but-2-ynyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

344.0797 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.086976 183.6
[M+Na]+ 367.068918 196.9
[M-H]- 343.072424 187.2
[M+NH4]+ 362.113523 197.7
[M+K]+ 383.042858 186.3
[M+H-H2O]+ 327.076960 169.5
[M+HCOO]- 389.077901 197.0
[M+CH3COO]- 403.093551 192.8
[M+Na-2H]- 365.054366 181.2
[M]+ 344.07915142 180.2
[M]- 344.08024858 180.2
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