PubChemLite - Einecs 263-981-6 (C30H25N3O6)

Structural Information

Molecular Formula

SMILES

COC(=O)/C(=C(\C#N)/C1=CC=C(C=C1)N(CCOC(=O)C2=CC=CC=C2)CCOC(=O)C3=CC=CC=C3)/C#N

InChI

InChI=1S/C30H25N3O6/c1-37-30(36)27(21-32)26(20-31)22-12-14-25(15-13-22)33(16-18-38-28(34)23-8-4-2-5-9-23)17-19-39-29(35)24-10-6-3-7-11-24/h2-15H,16-19H2,1H3/b27-26+

InChIKey

TWFWFZZEVCUZSW-CYYJNZCTSA-N

Compound name

2-[N-(2-benzoyloxyethyl)-4-[(Z)-1,2-dicyano-3-methoxy-3-oxoprop-1-enyl]anilino]ethyl benzoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	524.18158	230.2
[M+Na]+	546.16352	235.0
[M-H]-	522.16702	234.0
[M+NH4]+	541.20812	231.9
[M+K]+	562.13746	228.7
[M+H-H2O]+	506.17156	210.7
[M+HCOO]-	568.17250	238.2
[M+CH3COO]-	582.18815	256.4
[M+Na-2H]-	544.14897	223.8
[M]+	523.17375	223.5
[M]-	523.17485	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.18158

230.2

[M+Na]+

546.16352

235.0

[M-H]-

522.16702

234.0

[M+NH4]+

541.20812

231.9

[M+K]+

562.13746

228.7

[M+H-H2O]+

506.17156

210.7

[M+HCOO]-

568.17250

238.2

[M+CH3COO]-

582.18815

256.4

[M+Na-2H]-

544.14897

223.8

[M]+

523.17375

223.5

[M]-

523.17485

223.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 263-981-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe