PubChemLite - 154505-70-1 (C31H30N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC2=C(C=C1)OCN(C2)C3=CC=CC=C3)C4=CC5=C(C=C4)OCN(C5)C6=CC=CC=C6

InChI

InChI=1S/C31H30N2O2/c1-31(2,25-13-15-29-23(17-25)19-32(21-34-29)27-9-5-3-6-10-27)26-14-16-30-24(18-26)20-33(22-35-30)28-11-7-4-8-12-28/h3-18H,19-22H2,1-2H3

InChIKey

NAEJIUKUFIHRKT-UHFFFAOYSA-N

Compound name

3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine

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]+	463.23802	217.6
[M+Na]+	485.21996	221.6
[M-H]-	461.22346	228.0
[M+NH4]+	480.26456	220.5
[M+K]+	501.19390	216.1
[M+H-H2O]+	445.22800	202.6
[M+HCOO]-	507.22894	225.5
[M+CH3COO]-	521.24459	223.2
[M+Na-2H]-	483.20541	220.8
[M]+	462.23019	213.4
[M]-	462.23129	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.23802

217.6

[M+Na]+

485.21996

221.6

[M-H]-

461.22346

228.0

[M+NH4]+

480.26456

220.5

[M+K]+

501.19390

216.1

[M+H-H2O]+

445.22800

202.6

[M+HCOO]-

507.22894

225.5

[M+CH3COO]-

521.24459

223.2

[M+Na-2H]-

483.20541

220.8

[M]+

462.23019

213.4

[M]-

462.23129

213.4

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

154505-70-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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