CID 13531369

B5bzodcp

Structural Information

Molecular Formula
C32H32N2O4
SMILES
CCCCCC1=CC=C(C=C1)C(=O)OC2=C(C(=C(C=C2)OC(=O)C3=CC=C(C=C3)CCCCC)C#N)C#N
InChI
InChI=1S/C32H32N2O4/c1-3-5-7-9-23-11-15-25(16-12-23)31(35)37-29-19-20-30(28(22-34)27(29)21-33)38-32(36)26-17-13-24(14-18-26)10-8-6-4-2/h11-20H,3-10H2,1-2H3
InChIKey
JYQXNJBCSVEHED-UHFFFAOYSA-N
Compound name
[2,3-dicyano-4-(4-pentylbenzoyl)oxyphenyl] 4-pentylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.2362 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.24348 223.3
[M+Na]+ 531.22542 231.2
[M-H]- 507.22892 227.6
[M+NH4]+ 526.27002 226.8
[M+K]+ 547.19936 222.6
[M+H-H2O]+ 491.23346 204.6
[M+HCOO]- 553.23440 232.0
[M+CH3COO]- 567.25005 255.5
[M+Na-2H]- 529.21087 217.4
[M]+ 508.23565 218.6
[M]- 508.23675 218.6
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

No patent data available for this compound.