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

257
Patents

502.18927 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.196546 233.2
[M+Na]+ 525.178488 244.1
[M-H]- 501.181994 235.6
[M+NH4]+ 520.223093 239.8
[M+K]+ 541.152428 231.4
[M+H-H2O]+ 485.186530 216.2
[M+HCOO]- 547.187471 238.3
[M+CH3COO]- 561.203121 235.3
[M+Na-2H]- 523.163936 229.5
[M]+ 502.18872142 230.9
[M]- 502.18981858 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