CID 3086043

75872-89-8

Structural Information

Molecular Formula
C26H29N3O4S
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)OS(=O)(=O)OC2=CC=CC=C2)N3N=C4C=CC=CC4=N3
InChI
InChI=1S/C26H29N3O4S/c1-25(2,3)18-26(4,5)19-15-16-24(33-34(30,31)32-20-11-7-6-8-12-20)23(17-19)29-27-21-13-9-10-14-22(21)28-29/h6-17H,18H2,1-5H3
InChIKey
JJMDOLVIOGGCJZ-UHFFFAOYSA-N
Compound name
[2-(benzotriazol-2-yl)-4-(2,4,4-trimethylpentan-2-yl)phenyl] phenyl sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

479.18787 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.19515 221.4
[M+Na]+ 502.17709 229.7
[M-H]- 478.18059 228.9
[M+NH4]+ 497.22169 228.1
[M+K]+ 518.15103 224.4
[M+H-H2O]+ 462.18513 211.5
[M+HCOO]- 524.18607 232.2
[M+CH3COO]- 538.20172 233.1
[M+Na-2H]- 500.16254 225.8
[M]+ 479.18732 229.7
[M]- 479.18842 229.7
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

No patent data available for this compound.