PubChemLite - Nsc673308 (C30H27N3O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)/C(=N\O)/C2=CC=CC=C2C3=NC4=CC=CC=C4C(O3)NCC5=CC=CC=C5)OC

InChI

InChI=1S/C30H27N3O3/c1-20-18-22(16-17-27(20)35-2)28(33-34)23-12-6-7-13-24(23)30-32-26-15-9-8-14-25(26)29(36-30)31-19-21-10-4-3-5-11-21/h3-18,29,31,34H,19H2,1-2H3/b33-28+

InChIKey

QNPWBEVUXCCDMS-PJJLUWSFSA-N

Compound name

(NE)-N-[[2-[4-(benzylamino)-4H-3,1-benzoxazin-2-yl]phenyl]-(4-methoxy-3-methylphenyl)methylidene]hydroxylamine

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]+	478.21251	219.5
[M+Na]+	500.19445	224.0
[M-H]-	476.19795	231.3
[M+NH4]+	495.23905	223.5
[M+K]+	516.16839	218.5
[M+H-H2O]+	460.20249	205.6
[M+HCOO]-	522.20343	237.8
[M+CH3COO]-	536.21908	226.4
[M+Na-2H]-	498.17990	222.7
[M]+	477.20468	219.8
[M]-	477.20578	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.21251

219.5

[M+Na]+

500.19445

224.0

[M-H]-

476.19795

231.3

[M+NH4]+

495.23905

223.5

[M+K]+

516.16839

218.5

[M+H-H2O]+

460.20249

205.6

[M+HCOO]-

522.20343

237.8

[M+CH3COO]-

536.21908

226.4

[M+Na-2H]-

498.17990

222.7

[M]+

477.20468

219.8

[M]-

477.20578

219.8

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

Nsc673308

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe