PubChemLite - Tralomethrine (C22H19Br4NO3)

Structural Information

Molecular Formula

SMILES

CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C(C(Br)(Br)Br)Br)C

InChI

InChI=1S/C22H19Br4NO3/c1-21(2)17(19(23)22(24,25)26)18(21)20(28)30-16(12-27)13-7-6-10-15(11-13)29-14-8-4-3-5-9-14/h3-11,16-19H,1-2H3/t16-,17-,18+,19?/m1/s1

InChIKey

YWSCPYYRJXKUDB-KAKFPZCNSA-N

Compound name

[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate

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]+	661.81708	187.3
[M+Na]+	683.79902	194.9
[M-H]-	659.80252	190.3
[M+NH4]+	678.84362	192.9
[M+K]+	699.77296	180.9
[M+H-H2O]+	643.80706	200.6
[M+HCOO]-	705.80800	193.4
[M+CH3COO]-	719.82365	250.6
[M+Na-2H]-	681.78447	186.0
[M]+	660.80925	220.2
[M]-	660.81035	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

661.81708

187.3

[M+Na]+

683.79902

194.9

[M-H]-

659.80252

190.3

[M+NH4]+

678.84362

192.9

[M+K]+

699.77296

180.9

[M+H-H2O]+

643.80706

200.6

[M+HCOO]-

705.80800

193.4

[M+CH3COO]-

719.82365

250.6

[M+Na-2H]-

681.78447

186.0

[M]+

660.80925

220.2

[M]-

660.81035

220.2

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

Tralomethrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe