CID 13750327

3,9-perylenedicarboxylic acid, 4,10-dicyano-, bis(2-methylpropyl) ester

Structural Information

Molecular Formula
C32H26N2O4
SMILES
CC(C)COC(=O)C1=CC=C2C3=C4C(=CC=C(C4=C(C=C3)C#N)C(=O)OCC(C)C)C5=C2C1=C(C=C5)C#N
InChI
InChI=1S/C32H26N2O4/c1-17(2)15-37-31(35)25-11-9-23-22-8-6-20(14-34)28-26(32(36)38-16-18(3)4)12-10-24(30(22)28)21-7-5-19(13-33)27(25)29(21)23/h5-12,17-18H,15-16H2,1-4H3
InChIKey
AYQRFGNDSMYZEG-UHFFFAOYSA-N
Compound name
bis(2-methylpropyl) 4,10-dicyanoperylene-3,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

356
Patents

502.18927 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.19655 233.2
[M+Na]+ 525.17849 244.1
[M-H]- 501.18199 235.6
[M+NH4]+ 520.22309 239.8
[M+K]+ 541.15243 231.4
[M+H-H2O]+ 485.18653 216.2
[M+HCOO]- 547.18747 238.3
[M+CH3COO]- 561.20312 235.3
[M+Na-2H]- 523.16394 229.5
[M]+ 502.18872 230.9
[M]- 502.18982 230.9
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