PubChemLite - 72575-56-5 (C20H21F3N2O3)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1CCC2=CC=CC=C2[C@H](C1)OC3=CC(=C(C=C3)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C20H21F3N2O3/c1-24(2)14-8-7-13-5-3-4-6-16(13)19(11-14)28-15-9-10-18(25(26)27)17(12-15)20(21,22)23/h3-6,9-10,12,14,19H,7-8,11H2,1-2H3/t14-,19-/m0/s1

InChIKey

RCWDYEBPBUXFGL-LIRRHRJNSA-N

Compound name

(5S,7S)-N,N-dimethyl-5-[4-nitro-3-(trifluoromethyl)phenoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine

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]+	395.15770	185.0
[M+Na]+	417.13964	188.9
[M-H]-	393.14314	190.7
[M+NH4]+	412.18424	196.1
[M+K]+	433.11358	187.0
[M+H-H2O]+	377.14768	180.0
[M+HCOO]-	439.14862	201.8
[M+CH3COO]-	453.16427	221.7
[M+Na-2H]-	415.12509	188.7
[M]+	394.14987	178.0
[M]-	394.15097	178.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.15770

185.0

[M+Na]+

417.13964

188.9

[M-H]-

393.14314

190.7

[M+NH4]+

412.18424

196.1

[M+K]+

433.11358

187.0

[M+H-H2O]+

377.14768

180.0

[M+HCOO]-

439.14862

201.8

[M+CH3COO]-

453.16427

221.7

[M+Na-2H]-

415.12509

188.7

[M]+

394.14987

178.0

[M]-

394.15097

178.0

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

72575-56-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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