137759-38-7 (C33H39N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)OCCCCCC(C)C)O)C4=C(C=C(C=C4)C)C)C

InChI

InChI=1S/C33H39N3O2/c1-21(2)10-8-7-9-17-38-26-13-16-29(30(37)20-26)33-35-31(27-14-11-22(3)18-24(27)5)34-32(36-33)28-15-12-23(4)19-25(28)6/h11-16,18-21,37H,7-10,17H2,1-6H3

InChIKey

CQNQNWUSTVCIDH-UHFFFAOYSA-N

Compound name

2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(6-methylheptoxy)phenol

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]+	510.311506	236.3
[M+Na]+	532.293448	242.7
[M-H]-	508.296954	243.4
[M+NH4]+	527.338053	237.8
[M+K]+	548.267388	234.0
[M+H-H2O]+	492.301490	221.8
[M+HCOO]-	554.302431	249.6
[M+CH3COO]-	568.318081	249.5
[M+Na-2H]-	530.278896	231.5
[M]+	509.30368142	240.7
[M]-	509.30477858	240.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.311506

236.3

[M+Na]+

532.293448

242.7

[M-H]-

508.296954

243.4

[M+NH4]+

527.338053

237.8

[M+K]+

548.267388

234.0

[M+H-H2O]+

492.301490

221.8

[M+HCOO]-

554.302431

249.6

[M+CH3COO]-

568.318081

249.5

[M+Na-2H]-

530.278896

231.5

[M]+

509.30368142

240.7

[M]-

509.30477858

240.7

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

137759-38-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe