PubChemLite - Chembl6671 (C22H26F3N5O2)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC(=CC=C2)OCCCCOC3=CC=CC(=C3)C(F)(F)F)N)N)C

InChI

InChI=1S/C22H26F3N5O2/c1-21(2)29-19(26)28-20(27)30(21)16-8-6-10-18(14-16)32-12-4-3-11-31-17-9-5-7-15(13-17)22(23,24)25/h5-10,13-14H,3-4,11-12H2,1-2H3,(H4,26,27,28,29)

InChIKey

MMMVJJCCSPZNKF-UHFFFAOYSA-N

Compound name

6,6-dimethyl-1-[3-[4-[3-(trifluoromethyl)phenoxy]butoxy]phenyl]-1,3,5-triazine-2,4-diamine

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]+	450.21114	209.9
[M+Na]+	472.19308	217.5
[M-H]-	448.19658	211.0
[M+NH4]+	467.23768	215.7
[M+K]+	488.16702	210.7
[M+H-H2O]+	432.20112	195.6
[M+HCOO]-	494.20206	223.6
[M+CH3COO]-	508.21771	236.4
[M+Na-2H]-	470.17853	211.2
[M]+	449.20331	207.2
[M]-	449.20441	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.21114

209.9

[M+Na]+

472.19308

217.5

[M-H]-

448.19658

211.0

[M+NH4]+

467.23768

215.7

[M+K]+

488.16702

210.7

[M+H-H2O]+

432.20112

195.6

[M+HCOO]-

494.20206

223.6

[M+CH3COO]-

508.21771

236.4

[M+Na-2H]-

470.17853

211.2

[M]+

449.20331

207.2

[M]-

449.20441

207.2

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

Chembl6671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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