CID 75943

Schembl310991

Structural Information

Molecular Formula
C33H39N3O2
SMILES
CCCCCCCCOC1=CC=CC(=C1O)C2=NC(=NC(=N2)C3=C(C=C(C=C3)C)C)C4=C(C=C(C=C4)C)C
InChI
InChI=1S/C33H39N3O2/c1-6-7-8-9-10-11-19-38-29-14-12-13-28(30(29)37)33-35-31(26-17-15-22(2)20-24(26)4)34-32(36-33)27-18-16-23(3)21-25(27)5/h12-18,20-21,37H,6-11,19H2,1-5H3
InChIKey
QXWNYFBWEGRMEP-UHFFFAOYSA-N
Compound name
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-6-octoxyphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

422
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

No literature data available for this compound.

Patent stripe

patents stripe