CID 135414248

2725-22-6

Structural Information

Molecular Formula
C33H39N3O2
SMILES
CCCCCCCCOC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)C)C)C4=C(C=C(C=C4)C)C)O
InChI
InChI=1S/C33H39N3O2/c1-6-7-8-9-10-11-18-38-26-14-17-29(30(37)21-26)33-35-31(27-15-12-22(2)19-24(27)4)34-32(36-33)28-16-13-23(3)20-25(28)5/h12-17,19-21,37H,6-11,18H2,1-5H3
InChIKey
ZSSVCEUEVMALRD-UHFFFAOYSA-N
Compound name
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

0
References

15138
Patents

509.30423 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.311506 237.3
[M+Na]+ 532.293448 244.0
[M-H]- 508.296954 244.2
[M+NH4]+ 527.338053 238.9
[M+K]+ 548.267388 234.7
[M+H-H2O]+ 492.301490 222.4
[M+HCOO]- 554.302431 251.5
[M+CH3COO]- 568.318081 248.6
[M+Na-2H]- 530.278896 233.4
[M]+ 509.30368142 242.2
[M]- 509.30477858 242.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe