764652-96-2 (C29H23FN2O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)N/N=C/C3=CC=C(C=C3)OC(=O)C4=CC=CC=C4F

InChI

InChI=1S/C29H23FN2O4/c1-20-6-8-22(9-7-20)19-35-24-16-12-23(13-17-24)28(33)32-31-18-21-10-14-25(15-11-21)36-29(34)26-4-2-3-5-27(26)30/h2-18H,19H2,1H3,(H,32,33)/b31-18+

InChIKey

HOEBTAXUUAAGNX-FDAWAROLSA-N

Compound name

[4-[(E)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate

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]+	483.171456	218.6
[M+Na]+	505.153398	222.9
[M-H]-	481.156904	230.4
[M+NH4]+	500.198003	224.6
[M+K]+	521.127338	217.6
[M+H-H2O]+	465.161440	204.6
[M+HCOO]-	527.162381	241.5
[M+CH3COO]-	541.178031	244.0
[M+Na-2H]-	503.138846	219.0
[M]+	482.16363142	220.0
[M]-	482.16472858	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.171456

218.6

[M+Na]+

505.153398

222.9

[M-H]-

481.156904

230.4

[M+NH4]+

500.198003

224.6

[M+K]+

521.127338

217.6

[M+H-H2O]+

465.161440

204.6

[M+HCOO]-

527.162381

241.5

[M+CH3COO]-

541.178031

244.0

[M+Na-2H]-

503.138846

219.0

[M]+

482.16363142

220.0

[M]-

482.16472858

220.0

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

764652-96-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe